Molecule SMILES: COC12C3NC1CC23O
Rotational constants A, B, C (GHz): 2.45217, 1.63876, 1.27551
Dipole moment mu (Debye): 1.6151
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1052.6429
Zero-point vibrational energy (Hartree): 0.147128
Internal energy at 0 K (Hartree): -438.988665
Internal energy at 298.15 K (Hartree): -438.980367
Enthalpy at 298.15 K (Hartree): -438.979423
Free energy at 298.15 K (Hartree): -439.02146
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1689.6037505131
Atomization energy at 298.15 K (kcal/mol): -1700.3943952771
Atomization enthalpy at 298.15 K (kcal/mol): -1710.47030729
Atomization free energy at 298.15 K (kcal/mol): -1567.049360286