Molecule SMILES: CC1CC2NC1C2=NO
Rotational constants A, B, C (GHz): 2.5294, 1.42208, 1.19811
Dipole moment mu (Debye): 1.8916
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1122.0855
Zero-point vibrational energy (Hartree): 0.160498
Internal energy at 0 K (Hartree): -419.132084
Internal energy at 298.15 K (Hartree): -419.123924
Enthalpy at 298.15 K (Hartree): -419.12298
Free energy at 298.15 K (Hartree): -419.164627
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1767.3295252891
Atomization energy at 298.15 K (kcal/mol): -1779.0953190391
Atomization enthalpy at 298.15 K (kcal/mol): -1789.764227057
Atomization free energy at 298.15 K (kcal/mol): -1637.8794386611