Molecule SMILES: CCc1c([nH]cc1O)C
Rotational constants A, B, C (GHz): 1.93403, 1.67269, 0.96602
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1259.3109
Zero-point vibrational energy (Hartree): 0.169859
Internal energy at 0 K (Hartree): -403.192917
Internal energy at 298.15 K (Hartree): -403.182698
Enthalpy at 298.15 K (Hartree): -403.181753
Free energy at 298.15 K (Hartree): -403.228636
Heat capacity at 298.15 K (cal/mol K): 36.81
Atomization energy at 0 K (kcal/mol): -1954.1069516301
Atomization energy at 298.15 K (kcal/mol): -1965.4698846021
Atomization enthalpy at 298.15 K (kcal/mol): -1976.731161116
Atomization free energy at 298.15 K (kcal/mol): -1820.2724596191