Molecule SMILES: CNC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 3.27772, 0.95651, 0.83866
Dipole moment mu (Debye): 5.3423
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1381.9826
Zero-point vibrational energy (Hartree): 0.121706
Internal energy at 0 K (Hartree): -475.030684
Internal energy at 298.15 K (Hartree): -475.021129
Enthalpy at 298.15 K (Hartree): -475.020185
Free energy at 298.15 K (Hartree): -475.067
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1579.6378183351
Atomization energy at 298.15 K (kcal/mol): -1587.861951289
Atomization enthalpy at 298.15 K (kcal/mol): -1596.7518712921
Atomization free energy at 298.15 K (kcal/mol): -1472.407825397