Molecule SMILES: CCc1c(cc([nH]1)C)O
Rotational constants A, B, C (GHz): 2.37646, 1.25545, 0.87355
Dipole moment mu (Debye): 1.6773
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1380.6146
Zero-point vibrational energy (Hartree): 0.169909
Internal energy at 0 K (Hartree): -403.1959
Internal energy at 298.15 K (Hartree): -403.18567
Enthalpy at 298.15 K (Hartree): -403.184726
Free energy at 298.15 K (Hartree): -403.231499
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -1955.9788109771
Atomization energy at 298.15 K (kcal/mol): -1967.3348413501
Atomization enthalpy at 298.15 K (kcal/mol): -1978.596745373
Atomization free energy at 298.15 K (kcal/mol): -1822.069017886