Molecule SMILES: CC1(CC(=O)C1)N2CC2
Rotational constants A, B, C (GHz): 3.081, 1.17688, 1.04661
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1217.8353
Zero-point vibrational energy (Hartree): 0.16876
Internal energy at 0 K (Hartree): -403.124817
Internal energy at 298.15 K (Hartree): -403.115946
Enthalpy at 298.15 K (Hartree): -403.115002
Free energy at 298.15 K (Hartree): -403.158486
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1911.3735887301
Atomization energy at 298.15 K (kcal/mol): -1923.582403834
Atomization enthalpy at 298.15 K (kcal/mol): -1934.844307857
Atomization free energy at 298.15 K (kcal/mol): -1776.252703269