Molecule SMILES: O=CNC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.68473, 1.343, 1.19126
Dipole moment mu (Debye): 2.6607
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1036.8578
Zero-point vibrational energy (Hartree): 0.124849
Internal energy at 0 K (Hartree): -437.832964
Internal energy at 298.15 K (Hartree): -437.825611
Enthalpy at 298.15 K (Hartree): -437.824667
Free energy at 298.15 K (Hartree): -437.865456
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1592.242591618
Atomization energy at 298.15 K (kcal/mol): -1601.849126899
Atomization enthalpy at 298.15 K (kcal/mol): -1610.739046902
Atomization free energy at 298.15 K (kcal/mol): -1482.869027936