Molecule SMILES: CCNC(=O)C(=N)OC
Rotational constants A, B, C (GHz): 4.13569, 0.80331, 0.7108
Dipole moment mu (Debye): 2.9981
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1639.3039
Zero-point vibrational energy (Hartree): 0.15804
Internal energy at 0 K (Hartree): -456.380653
Internal energy at 298.15 K (Hartree): -456.370335
Enthalpy at 298.15 K (Hartree): -456.369391
Free energy at 298.15 K (Hartree): -456.417682
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -1786.632957147
Atomization energy at 298.15 K (kcal/mol): -1797.043958966
Atomization enthalpy at 298.15 K (kcal/mol): -1807.712866984
Atomization free energy at 298.15 K (kcal/mol): -1659.741852221