Molecule SMILES: O=CC1=CNC2COC12
Rotational constants A, B, C (GHz): 3.1265, 1.43533, 1.07675
Dipole moment mu (Debye): 6.7814
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1085.1873
Zero-point vibrational energy (Hartree): 0.125197
Internal energy at 0 K (Hartree): -437.882871
Internal energy at 298.15 K (Hartree): -437.875067
Enthalpy at 298.15 K (Hartree): -437.874123
Free energy at 298.15 K (Hartree): -437.915902
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1623.5596832811
Atomization energy at 298.15 K (kcal/mol): -1632.8832120031
Atomization enthalpy at 298.15 K (kcal/mol): -1641.773132006
Atomization free energy at 298.15 K (kcal/mol): -1514.52434695