Molecule SMILES: CN1C2CC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.89993, 1.10908, 1.06
Dipole moment mu (Debye): 1.6118
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1208.597
Zero-point vibrational energy (Hartree): 0.15974
Internal energy at 0 K (Hartree): -419.127428
Internal energy at 298.15 K (Hartree): -419.119343
Enthalpy at 298.15 K (Hartree): -419.118398
Free energy at 298.15 K (Hartree): -419.15975
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1764.4078433851
Atomization energy at 298.15 K (kcal/mol): -1776.2207003101
Atomization enthalpy at 298.15 K (kcal/mol): -1786.888980819
Atomization free energy at 298.15 K (kcal/mol): -1634.819077268