Molecule SMILES: O=CC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.37315, 1.60041, 1.39257
Dipole moment mu (Debye): 3.4683
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 929.4179
Zero-point vibrational energy (Hartree): 0.125557
Internal energy at 0 K (Hartree): -437.821546
Internal energy at 298.15 K (Hartree): -437.814878
Enthalpy at 298.15 K (Hartree): -437.813934
Free energy at 298.15 K (Hartree): -437.853014
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1585.0776938561
Atomization energy at 298.15 K (kcal/mol): -1595.114072802
Atomization enthalpy at 298.15 K (kcal/mol): -1604.003992805
Atomization free energy at 298.15 K (kcal/mol): -1475.061560958