Molecule SMILES: CC1CC11NCC1=NO
Rotational constants A, B, C (GHz): 3.15664, 1.07286, 0.93558
Dipole moment mu (Debye): 1.0169
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1318.2373
Zero-point vibrational energy (Hartree): 0.157944
Internal energy at 0 K (Hartree): -419.125731
Internal energy at 298.15 K (Hartree): -419.116469
Enthalpy at 298.15 K (Hartree): -419.115525
Free energy at 298.15 K (Hartree): -419.159818
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1763.342960612
Atomization energy at 298.15 K (kcal/mol): -1774.4172394441
Atomization enthalpy at 298.15 K (kcal/mol): -1785.086147462
Atomization free energy at 298.15 K (kcal/mol): -1634.86174788