Molecule SMILES: CC1C(OC1C#C)C=O
Rotational constants A, B, C (GHz): 3.33379, 1.09679, 0.90128
Dipole moment mu (Debye): 3.7552
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1276.037
Zero-point vibrational energy (Hartree): 0.132512
Internal energy at 0 K (Hartree): -421.775911
Internal energy at 298.15 K (Hartree): -421.766599
Enthalpy at 298.15 K (Hartree): -421.765654
Free energy at 298.15 K (Hartree): -421.811034
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1705.0454919851
Atomization energy at 298.15 K (kcal/mol): -1714.311917388
Atomization enthalpy at 298.15 K (kcal/mol): -1723.794205887
Atomization free energy at 298.15 K (kcal/mol): -1590.945530515