Molecule SMILES: O=C1OCC2CNC2=C1
Rotational constants A, B, C (GHz): 3.86667, 1.35945, 1.04852
Dipole moment mu (Debye): 6.5115
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1084.8143
Zero-point vibrational energy (Hartree): 0.127008
Internal energy at 0 K (Hartree): -437.905822
Internal energy at 298.15 K (Hartree): -437.898795
Enthalpy at 298.15 K (Hartree): -437.897851
Free energy at 298.15 K (Hartree): -437.937282
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1637.9616423401
Atomization energy at 298.15 K (kcal/mol): -1647.772745555
Atomization enthalpy at 298.15 K (kcal/mol): -1656.662665558
Atomization free energy at 298.15 K (kcal/mol): -1527.94048937