Molecule SMILES: CCc1cc(c([nH]1)C)O
Rotational constants A, B, C (GHz): 3.13053, 1.03744, 0.83192
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1439.5804
Zero-point vibrational energy (Hartree): 0.16983
Internal energy at 0 K (Hartree): -403.196012
Internal energy at 298.15 K (Hartree): -403.185714
Enthalpy at 298.15 K (Hartree): -403.18477
Free energy at 298.15 K (Hartree): -403.231958
Heat capacity at 298.15 K (cal/mol K): 36.776
Atomization energy at 0 K (kcal/mol): -1956.0490919851
Atomization energy at 298.15 K (kcal/mol): -1967.3624517461
Atomization enthalpy at 298.15 K (kcal/mol): -1978.624355769
Atomization free energy at 298.15 K (kcal/mol): -1822.3570445171