Molecule SMILES: OC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.79443, 1.8536, 1.28889
Dipole moment mu (Debye): 1.1167
Isotropic polarizability alpha (Bohr^3): 55.8
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 871.5853
Zero-point vibrational energy (Hartree): 0.095766
Internal energy at 0 K (Hartree): -435.785849
Internal energy at 298.15 K (Hartree): -435.778889
Enthalpy at 298.15 K (Hartree): -435.777944
Free energy at 298.15 K (Hartree): -435.817325
Heat capacity at 298.15 K (cal/mol K): 25.478
Atomization energy at 0 K (kcal/mol): -1330.192323182
Atomization energy at 298.15 K (kcal/mol): -1337.37855625
Atomization enthalpy at 298.15 K (kcal/mol): -1344.489488238
Atomization free energy at 298.15 K (kcal/mol): -1242.423266861