Molecule SMILES: CC1=CCC(OC1)C=O
Rotational constants A, B, C (GHz): 4.40263, 0.97195, 0.82248
Dipole moment mu (Debye): 2.9909
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1387.4825
Zero-point vibrational energy (Hartree): 0.157856
Internal energy at 0 K (Hartree): -423.046123
Internal energy at 298.15 K (Hartree): -423.037134
Enthalpy at 298.15 K (Hartree): -423.03619
Free energy at 298.15 K (Hartree): -423.08027
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1874.2633339791
Atomization energy at 298.15 K (kcal/mol): -1885.509550277
Atomization enthalpy at 298.15 K (kcal/mol): -1896.178458295
Atomization free energy at 298.15 K (kcal/mol): -1746.179961953