Molecule SMILES: CN=C(CO)NC=O
Rotational constants A, B, C (GHz): 2.58376, 1.67633, 1.02972
Dipole moment mu (Debye): 5.2761
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1092.8489
Zero-point vibrational energy (Hartree): 0.129025
Internal energy at 0 K (Hartree): -417.08022
Internal energy at 298.15 K (Hartree): -417.071293
Enthalpy at 298.15 K (Hartree): -417.070349
Free energy at 298.15 K (Hartree): -417.114164
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1502.299216612
Atomization energy at 298.15 K (kcal/mol): -1510.916797709
Atomization enthalpy at 298.15 K (kcal/mol): -1519.807345221
Atomization free energy at 298.15 K (kcal/mol): -1395.970326598