Molecule SMILES: CC1N2C3C2C1(O)C3O
Rotational constants A, B, C (GHz): 2.4488, 1.72418, 1.45155
Dipole moment mu (Debye): 1.1299
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 982.8807
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -439.01311
Internal energy at 298.15 K (Hartree): -439.005088
Enthalpy at 298.15 K (Hartree): -439.004144
Free energy at 298.15 K (Hartree): -439.045085
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1704.943208018
Atomization energy at 298.15 K (kcal/mol): -1715.9070452661
Atomization enthalpy at 298.15 K (kcal/mol): -1725.982957279
Atomization free energy at 298.15 K (kcal/mol): -1581.874260411