Molecule SMILES: CN1CC1CC(C)=NO
Rotational constants A, B, C (GHz): 3.70713, 0.82765, 0.72906
Dipole moment mu (Debye): 1.0158
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1580.413
Zero-point vibrational energy (Hartree): 0.180026
Internal energy at 0 K (Hartree): -420.335222
Internal energy at 298.15 K (Hartree): -420.324869
Enthalpy at 298.15 K (Hartree): -420.323925
Free energy at 298.15 K (Hartree): -420.371312
Heat capacity at 298.15 K (cal/mol K): 37.461
Atomization energy at 0 K (kcal/mol): -1894.457828617
Atomization energy at 298.15 K (kcal/mol): -1906.624600618
Atomization enthalpy at 298.15 K (kcal/mol): -1918.479500646
Atomization free energy at 298.15 K (kcal/mol): -1753.86255464