Molecule SMILES: CC1CC(N2CC2)C1=O
Rotational constants A, B, C (GHz): 3.16243, 1.17557, 1.03118
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1248.1674
Zero-point vibrational energy (Hartree): 0.169894
Internal energy at 0 K (Hartree): -403.124248
Internal energy at 298.15 K (Hartree): -403.115153
Enthalpy at 298.15 K (Hartree): -403.114209
Free energy at 298.15 K (Hartree): -403.158558
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1911.0165361091
Atomization energy at 298.15 K (kcal/mol): -1923.0847891971
Atomization enthalpy at 298.15 K (kcal/mol): -1934.34669322
Atomization free energy at 298.15 K (kcal/mol): -1776.2978839171