Molecule SMILES: O=C1C2C3C1CC23C#C
Rotational constants A, B, C (GHz): 4.43319, 1.20927, 1.11155
Dipole moment mu (Debye): 2.9929
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1077.099
Zero-point vibrational energy (Hartree): 0.1119
Internal energy at 0 K (Hartree): -383.424723
Internal energy at 298.15 K (Hartree): -383.417459
Enthalpy at 298.15 K (Hartree): -383.416515
Free energy at 298.15 K (Hartree): -383.456344
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1621.69033397
Atomization energy at 298.15 K (kcal/mol): -1630.465419826
Atomization enthalpy at 298.15 K (kcal/mol): -1638.762343824
Atomization free energy at 298.15 K (kcal/mol): -1519.019821426