Molecule SMILES: CN1CC1(C)C(C)=O
Rotational constants A, B, C (GHz): 3.17318, 1.65687, 1.32287
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1007.9414
Zero-point vibrational energy (Hartree): 0.162185
Internal energy at 0 K (Hartree): -365.058083
Internal energy at 298.15 K (Hartree): -365.048577
Enthalpy at 298.15 K (Hartree): -365.047633
Free energy at 298.15 K (Hartree): -365.092496
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1773.345454072
Atomization energy at 298.15 K (kcal/mol): -1784.2666207081
Atomization enthalpy at 298.15 K (kcal/mol): -1794.936156235
Atomization free energy at 298.15 K (kcal/mol): -1647.818553712