Molecule SMILES: N=COC1=CN=NO1
Rotational constants A, B, C (GHz): 9.70052, 0.96401, 0.87687
Dipole moment mu (Debye): 0.8565
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1177.0628
Zero-point vibrational energy (Hartree): 0.070114
Internal energy at 0 K (Hartree): -430.719375
Internal energy at 298.15 K (Hartree): -430.711636
Enthalpy at 298.15 K (Hartree): -430.710692
Free energy at 298.15 K (Hartree): -430.752268
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1127.946799991
Atomization energy at 298.15 K (kcal/mol): -1132.866470551
Atomization enthalpy at 298.15 K (kcal/mol): -1138.792038038
Atomization free energy at 298.15 K (kcal/mol): -1054.0776955291