Molecule SMILES: O=COC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.47601, 1.04323, 0.97973
Dipole moment mu (Debye): 3.7687
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1198.1329
Zero-point vibrational energy (Hartree): 0.123272
Internal energy at 0 K (Hartree): -437.807147
Internal energy at 298.15 K (Hartree): -437.799518
Enthalpy at 298.15 K (Hartree): -437.798574
Free energy at 298.15 K (Hartree): -437.839844
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1576.0421917651
Atomization energy at 298.15 K (kcal/mol): -1585.475534562
Atomization enthalpy at 298.15 K (kcal/mol): -1594.365454565
Atomization free energy at 298.15 K (kcal/mol): -1466.797267428