Molecule SMILES: CC1(CC1)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.03349, 1.09241, 1.06122
Dipole moment mu (Debye): 2.589
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1282.8715
Zero-point vibrational energy (Hartree): 0.193827
Internal energy at 0 K (Hartree): -404.307597
Internal energy at 298.15 K (Hartree): -404.297982
Enthalpy at 298.15 K (Hartree): -404.297038
Free energy at 298.15 K (Hartree): -404.341745
Heat capacity at 298.15 K (cal/mol K): 36.786
Atomization energy at 0 K (kcal/mol): -2025.7270638361
Atomization energy at 298.15 K (kcal/mol): -2039.2461177321
Atomization enthalpy at 298.15 K (kcal/mol): -2051.694013765
Atomization free energy at 298.15 K (kcal/mol): -1877.5357934141