Molecule SMILES: COC1CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.60332, 1.51605, 1.20213
Dipole moment mu (Debye): 2.7485
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1087.8234
Zero-point vibrational energy (Hartree): 0.147782
Internal energy at 0 K (Hartree): -439.06706
Internal energy at 298.15 K (Hartree): -439.058673
Enthalpy at 298.15 K (Hartree): -439.057729
Free energy at 298.15 K (Hartree): -439.100462
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1738.7973185681
Atomization energy at 298.15 K (kcal/mol): -1749.5321150311
Atomization enthalpy at 298.15 K (kcal/mol): -1759.608027044
Atomization free energy at 298.15 K (kcal/mol): -1616.6238263041