Molecule SMILES: ON=C1CNC2COC12
Rotational constants A, B, C (GHz): 3.3963, 1.29341, 1.05924
Dipole moment mu (Debye): 2.1812
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1124.3661
Zero-point vibrational energy (Hartree): 0.137605
Internal energy at 0 K (Hartree): -455.074463
Internal energy at 298.15 K (Hartree): -455.06676
Enthalpy at 298.15 K (Hartree): -455.065816
Free energy at 298.15 K (Hartree): -455.106958
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1594.838596351
Atomization energy at 298.15 K (kcal/mol): -1605.113428717
Atomization enthalpy at 298.15 K (kcal/mol): -1614.596344725
Atomization free energy at 298.15 K (kcal/mol): -1478.473327391