Molecule SMILES: CNC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.34191, 1.80578, 1.3295
Dipole moment mu (Debye): 3.2936
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 921.4942
Zero-point vibrational energy (Hartree): 0.117847
Internal energy at 0 K (Hartree): -399.749789
Internal energy at 298.15 K (Hartree): -399.742238
Enthalpy at 298.15 K (Hartree): -399.741294
Free energy at 298.15 K (Hartree): -399.781997
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1443.8975814911
Atomization energy at 298.15 K (kcal/mol): -1452.490689737
Atomization enthalpy at 298.15 K (kcal/mol): -1460.788241244
Atomization free energy at 298.15 K (kcal/mol): -1343.472923658