Molecule SMILES: CN(C=O)C=O
Rotational constants A, B, C (GHz): 9.04216, 2.43702, 1.943
Dipole moment mu (Debye): 0.6161
Isotropic polarizability alpha (Bohr^3): 45.8
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 588.7943
Zero-point vibrational energy (Hartree): 0.084124
Internal energy at 0 K (Hartree): -322.477268
Internal energy at 298.15 K (Hartree): -322.470851
Enthalpy at 298.15 K (Hartree): -322.469907
Free energy at 298.15 K (Hartree): -322.507813
Heat capacity at 298.15 K (cal/mol K): 20.743
Atomization energy at 0 K (kcal/mol): -1080.926923112
Atomization energy at 298.15 K (kcal/mol): -1086.67616057
Atomization enthalpy at 298.15 K (kcal/mol): -1092.602983075
Atomization free energy at 298.15 K (kcal/mol): -1011.083916394