Molecule SMILES: CC1CN2C(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.33573, 1.57677, 1.23898
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1114.9465
Zero-point vibrational energy (Hartree): 0.170035
Internal energy at 0 K (Hartree): -403.125227
Internal energy at 298.15 K (Hartree): -403.116269
Enthalpy at 298.15 K (Hartree): -403.115325
Free energy at 298.15 K (Hartree): -403.159222
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1911.63086742
Atomization energy at 298.15 K (kcal/mol): -1923.785089241
Atomization enthalpy at 298.15 K (kcal/mol): -1935.046993264
Atomization free energy at 298.15 K (kcal/mol): -1776.714549893