Molecule SMILES: O=CNC1C2COCC12
Rotational constants A, B, C (GHz): 3.66245, 1.06777, 1.0367
Dipole moment mu (Debye): 3.5123
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1209.9156
Zero-point vibrational energy (Hartree): 0.149675
Internal energy at 0 K (Hartree): -439.097888
Internal energy at 298.15 K (Hartree): -439.090032
Enthalpy at 298.15 K (Hartree): -439.089088
Free energy at 298.15 K (Hartree): -439.131021
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1758.1421660201
Atomization energy at 298.15 K (kcal/mol): -1769.2101697621
Atomization enthalpy at 298.15 K (kcal/mol): -1779.286081775
Atomization free energy at 298.15 K (kcal/mol): -1635.799873835