Molecule SMILES: CC1(CN(C(=O)O1)C)C
Rotational constants A, B, C (GHz): 2.73021, 1.32986, 1.12484
Dipole moment mu (Debye): 4.7686
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1190.4536
Zero-point vibrational energy (Hartree): 0.170114
Internal energy at 0 K (Hartree): -440.355035
Internal energy at 298.15 K (Hartree): -440.345551
Enthalpy at 298.15 K (Hartree): -440.344606
Free energy at 298.15 K (Hartree): -440.389165
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -1919.161602929
Atomization energy at 298.15 K (kcal/mol): -1930.9851275071
Atomization enthalpy at 298.15 K (kcal/mol): -1942.246404021
Atomization free energy at 298.15 K (kcal/mol): -1784.073975445