Molecule SMILES: CC1=NCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.30312, 1.79417, 1.0213
Dipole moment mu (Debye): 4.0793
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1096.2025
Zero-point vibrational energy (Hartree): 0.1121
Internal energy at 0 K (Hartree): -454.01634
Internal energy at 298.15 K (Hartree): -454.008171
Enthalpy at 298.15 K (Hartree): -454.007226
Free energy at 298.15 K (Hartree): -454.04932
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1558.7085106581
Atomization energy at 298.15 K (kcal/mol): -1566.913818342
Atomization enthalpy at 298.15 K (kcal/mol): -1575.210114831
Atomization free energy at 298.15 K (kcal/mol): -1456.018545335