Molecule SMILES: O=C1CC2CC12C#C
Rotational constants A, B, C (GHz): 3.29243, 1.99255, 1.42331
Dipole moment mu (Debye): 3.2638
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 863.9622
Zero-point vibrational energy (Hartree): 0.10583
Internal energy at 0 K (Hartree): -345.362057
Internal energy at 298.15 K (Hartree): -345.35492
Enthalpy at 298.15 K (Hartree): -345.353976
Free energy at 298.15 K (Hartree): -345.393316
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1486.214905924
Atomization energy at 298.15 K (kcal/mol): -1494.18050517
Atomization enthalpy at 298.15 K (kcal/mol): -1501.885060672
Atomization free energy at 298.15 K (kcal/mol): -1392.4443535271