Molecule SMILES: O=C1C2C3CC1C23C#C
Rotational constants A, B, C (GHz): 2.98416, 1.46468, 1.21905
Dipole moment mu (Debye): 3.1638
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1028.3267
Zero-point vibrational energy (Hartree): 0.112229
Internal energy at 0 K (Hartree): -383.426828
Internal energy at 298.15 K (Hartree): -383.419596
Enthalpy at 298.15 K (Hartree): -383.418652
Free energy at 298.15 K (Hartree): -383.458517
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1623.0112404151
Atomization energy at 298.15 K (kcal/mol): -1631.8064065591
Atomization enthalpy at 298.15 K (kcal/mol): -1640.103330557
Atomization free energy at 298.15 K (kcal/mol): -1520.383398483