Molecule SMILES: C1=CNC(=O)C1=NO
Rotational constants A, B, C (GHz): 3.68708, 1.91264, 1.25936
Dipole moment mu (Debye): 3.4969
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 869.5655
Zero-point vibrational energy (Hartree): 0.084545
Internal energy at 0 K (Hartree): -414.656994
Internal energy at 298.15 K (Hartree): -414.650203
Enthalpy at 298.15 K (Hartree): -414.649259
Free energy at 298.15 K (Hartree): -414.687983
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1237.406332406
Atomization energy at 298.15 K (kcal/mol): -1243.810061751
Atomization enthalpy at 298.15 K (kcal/mol): -1250.328625243
Atomization free energy at 298.15 K (kcal/mol): -1155.965076841