Molecule SMILES: CCc1c(cc([nH]1)O)C
Rotational constants A, B, C (GHz): 2.30909, 1.27475, 0.87433
Dipole moment mu (Debye): 0.7086
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1366.7181
Zero-point vibrational energy (Hartree): 0.170053
Internal energy at 0 K (Hartree): -403.196567
Internal energy at 298.15 K (Hartree): -403.186501
Enthalpy at 298.15 K (Hartree): -403.185556
Free energy at 298.15 K (Hartree): -403.23181
Heat capacity at 298.15 K (cal/mol K): 36.683
Atomization energy at 0 K (kcal/mol): -1956.3973594801
Atomization energy at 298.15 K (kcal/mol): -1967.8563013291
Atomization enthalpy at 298.15 K (kcal/mol): -1979.117577843
Atomization free energy at 298.15 K (kcal/mol): -1822.2641731851