Molecule SMILES: CNC1=CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.37831, 1.31582, 0.88215
Dipole moment mu (Debye): 5.1183
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1293.3017
Zero-point vibrational energy (Hartree): 0.147819
Internal energy at 0 K (Hartree): -439.127045
Internal energy at 298.15 K (Hartree): -439.117944
Enthalpy at 298.15 K (Hartree): -439.117
Free energy at 298.15 K (Hartree): -439.161222
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1776.4384459331
Atomization energy at 298.15 K (kcal/mol): -1786.7252009701
Atomization enthalpy at 298.15 K (kcal/mol): -1796.801112983
Atomization free energy at 298.15 K (kcal/mol): -1654.751273144