Molecule SMILES: C1CC(=NO)C2(C1)CC2
Rotational constants A, B, C (GHz): 2.25733, 1.56868, 1.03119
Dipole moment mu (Debye): 0.8479
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1194.6915
Zero-point vibrational energy (Hartree): 0.171537
Internal energy at 0 K (Hartree): -403.11805
Internal energy at 298.15 K (Hartree): -403.109529
Enthalpy at 298.15 K (Hartree): -403.108584
Free energy at 298.15 K (Hartree): -403.151172
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1907.127235327
Atomization energy at 298.15 K (kcal/mol): -1919.5556785811
Atomization enthalpy at 298.15 K (kcal/mol): -1930.816955095
Atomization free energy at 298.15 K (kcal/mol): -1771.663102443