Molecule SMILES: CN(C=O)c1cnno1
Rotational constants A, B, C (GHz): 4.46104, 1.09449, 0.88376
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1204.3785
Zero-point vibrational energy (Hartree): 0.099882
Internal energy at 0 K (Hartree): -470.001165
Internal energy at 298.15 K (Hartree): -469.992899
Enthalpy at 298.15 K (Hartree): -469.991955
Free energy at 298.15 K (Hartree): -470.035252
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1400.5818902391
Atomization energy at 298.15 K (kcal/mol): -1407.8371492971
Atomization enthalpy at 298.15 K (kcal/mol): -1415.54107729
Atomization free energy at 298.15 K (kcal/mol): -1304.963951346