Molecule SMILES: CC1(CCC1C=O)C#C
Rotational constants A, B, C (GHz): 2.07915, 1.33694, 1.0784
Dipole moment mu (Debye): 2.9031
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1221.2333
Zero-point vibrational energy (Hartree): 0.156447
Internal energy at 0 K (Hartree): -385.856275
Internal energy at 298.15 K (Hartree): -385.846769
Enthalpy at 298.15 K (Hartree): -385.845825
Free energy at 298.15 K (Hartree): -385.890906
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1891.80785811
Atomization energy at 298.15 K (kcal/mol): -1902.7302797641
Atomization enthalpy at 298.15 K (kcal/mol): -1913.399187782
Atomization free energy at 298.15 K (kcal/mol): -1764.284224112