Molecule SMILES: c1c(=NO)cnon1
Rotational constants A, B, C (GHz): 5.31904, 1.61727, 1.24019
Dipole moment mu (Debye): 3.5253
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 864.7768
Zero-point vibrational energy (Hartree): 0.071577
Internal energy at 0 K (Hartree): -430.598508
Internal energy at 298.15 K (Hartree): -430.592081
Enthalpy at 298.15 K (Hartree): -430.591137
Free energy at 298.15 K (Hartree): -430.629233
Heat capacity at 298.15 K (cal/mol K): 23.658
Atomization energy at 0 K (kcal/mol): -1052.101669688
Atomization energy at 298.15 K (kcal/mol): -1057.844632056
Atomization enthalpy at 298.15 K (kcal/mol): -1063.770199543
Atomization free energy at 298.15 K (kcal/mol): -976.872125714