Molecule SMILES: CCc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 5.49472, 1.20267, 1.06609
Dipole moment mu (Debye): 1.9
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1123.8479
Zero-point vibrational energy (Hartree): 0.142518
Internal energy at 0 K (Hartree): -363.90002
Internal energy at 298.15 K (Hartree): -363.891654
Enthalpy at 298.15 K (Hartree): -363.89071
Free energy at 298.15 K (Hartree): -363.933199
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1674.502118919
Atomization energy at 298.15 K (kcal/mol): -1684.3615403271
Atomization enthalpy at 298.15 K (kcal/mol): -1693.845083844
Atomization free energy at 298.15 K (kcal/mol): -1561.5718342251