Molecule SMILES: CC1=CC2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.75204, 1.65587, 1.21505
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1061.9866
Zero-point vibrational energy (Hartree): 0.160029
Internal energy at 0 K (Hartree): -385.860554
Internal energy at 298.15 K (Hartree): -385.852841
Enthalpy at 298.15 K (Hartree): -385.851897
Free energy at 298.15 K (Hartree): -385.892316
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1894.492969121
Atomization energy at 298.15 K (kcal/mol): -1906.5405144121
Atomization enthalpy at 298.15 K (kcal/mol): -1917.20942243
Atomization free energy at 298.15 K (kcal/mol): -1765.1690118021