Molecule SMILES: OC1CC(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.93405, 1.3896, 0.98963
Dipole moment mu (Debye): 2.1214
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1132.4453
Zero-point vibrational energy (Hartree): 0.124209
Internal energy at 0 K (Hartree): -475.049859
Internal energy at 298.15 K (Hartree): -475.04178
Enthalpy at 298.15 K (Hartree): -475.040836
Free energy at 298.15 K (Hartree): -475.082844
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1591.6703034101
Atomization energy at 298.15 K (kcal/mol): -1600.820639648
Atomization enthalpy at 298.15 K (kcal/mol): -1609.710559651
Atomization free energy at 298.15 K (kcal/mol): -1482.3500779931