Molecule SMILES: COC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 2.68692, 1.18635, 1.02151
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1220.6382
Zero-point vibrational energy (Hartree): 0.131867
Internal energy at 0 K (Hartree): -421.771923
Internal energy at 298.15 K (Hartree): -421.762365
Enthalpy at 298.15 K (Hartree): -421.761421
Free energy at 298.15 K (Hartree): -421.806335
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1702.5429860931
Atomization energy at 298.15 K (kcal/mol): -1711.655044282
Atomization enthalpy at 298.15 K (kcal/mol): -1721.13796029
Atomization free energy at 298.15 K (kcal/mol): -1587.9968657241