Molecule SMILES: CC1C2C3C=CC1C23O
Rotational constants A, B, C (GHz): 2.67696, 1.71069, 1.43933
Dipole moment mu (Debye): 0.8435
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 992.7128
Zero-point vibrational energy (Hartree): 0.159943
Internal energy at 0 K (Hartree): -385.860355
Internal energy at 298.15 K (Hartree): -385.852719
Enthalpy at 298.15 K (Hartree): -385.851775
Free energy at 298.15 K (Hartree): -385.891806
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1894.3680948301
Atomization energy at 298.15 K (kcal/mol): -1906.4639583141
Atomization enthalpy at 298.15 K (kcal/mol): -1917.132866332
Atomization free energy at 298.15 K (kcal/mol): -1764.848982212