Molecule SMILES: Cc1c(oc(n1)CO)C
Rotational constants A, B, C (GHz): 3.15662, 1.13277, 0.84677
Dipole moment mu (Debye): 3.2379
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1356.6339
Zero-point vibrational energy (Hartree): 0.146246
Internal energy at 0 K (Hartree): -439.13356
Internal energy at 298.15 K (Hartree): -439.123901
Enthalpy at 298.15 K (Hartree): -439.122957
Free energy at 298.15 K (Hartree): -439.168643
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1780.526667068
Atomization energy at 298.15 K (kcal/mol): -1790.4632720831
Atomization enthalpy at 298.15 K (kcal/mol): -1800.539184096
Atomization free energy at 298.15 K (kcal/mol): -1659.408017433