Molecule SMILES: COCc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 3.72186, 0.9621, 0.88193
Dipole moment mu (Debye): 0.9596
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1339.8241
Zero-point vibrational energy (Hartree): 0.136826
Internal energy at 0 K (Hartree): -455.174714
Internal energy at 298.15 K (Hartree): -455.165969
Enthalpy at 298.15 K (Hartree): -455.165025
Free energy at 298.15 K (Hartree): -455.208921
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1657.7470011101
Atomization energy at 298.15 K (kcal/mol): -1667.3679690981
Atomization enthalpy at 298.15 K (kcal/mol): -1676.8508851061
Atomization free energy at 298.15 K (kcal/mol): -1542.456027558