Molecule SMILES: Cn1c(c(cn1)CO)O
Rotational constants A, B, C (GHz): 3.08206, 1.34269, 0.96753
Dipole moment mu (Debye): 1.6467
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1187.3796
Zero-point vibrational energy (Hartree): 0.137184
Internal energy at 0 K (Hartree): -455.1614
Internal energy at 298.15 K (Hartree): -455.152632
Enthalpy at 298.15 K (Hartree): -455.151688
Free energy at 298.15 K (Hartree): -455.195411
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1649.392346284
Atomization energy at 298.15 K (kcal/mol): -1658.998881565
Atomization enthalpy at 298.15 K (kcal/mol): -1668.481797573
Atomization free energy at 298.15 K (kcal/mol): -1533.978380968