Molecule SMILES: CN1CC1(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.98061, 1.01126, 0.97198
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1360.3767
Zero-point vibrational energy (Hartree): 0.178738
Internal energy at 0 K (Hartree): -420.340336
Internal energy at 298.15 K (Hartree): -420.329514
Enthalpy at 298.15 K (Hartree): -420.328569
Free energy at 298.15 K (Hartree): -420.376919
Heat capacity at 298.15 K (cal/mol K): 38.837
Atomization energy at 0 K (kcal/mol): -1897.666909643
Atomization energy at 298.15 K (kcal/mol): -1909.5393799231
Atomization enthalpy at 298.15 K (kcal/mol): -1921.393652442
Atomization free energy at 298.15 K (kcal/mol): -1757.380997603