Molecule SMILES: OC1CC2C(C#C)C12O
Rotational constants A, B, C (GHz): 2.21818, 1.55862, 1.34862
Dipole moment mu (Debye): 1.1737
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1038.8797
Zero-point vibrational energy (Hartree): 0.134109
Internal energy at 0 K (Hartree): -421.756359
Internal energy at 298.15 K (Hartree): -421.747759
Enthalpy at 298.15 K (Hartree): -421.746815
Free energy at 298.15 K (Hartree): -421.788988
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1692.776436017
Atomization energy at 298.15 K (kcal/mol): -1702.489647828
Atomization enthalpy at 298.15 K (kcal/mol): -1711.972563836
Atomization free energy at 298.15 K (kcal/mol): -1577.1114671011