Molecule SMILES: CC1N2CC2(C)CC1=O
Rotational constants A, B, C (GHz): 2.75993, 1.47822, 1.11579
Dipole moment mu (Debye): 1.8937
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1148.4861
Zero-point vibrational energy (Hartree): 0.169987
Internal energy at 0 K (Hartree): -403.163477
Internal energy at 298.15 K (Hartree): -403.154672
Enthalpy at 298.15 K (Hartree): -403.153727
Free energy at 298.15 K (Hartree): -403.196601
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1935.63308667
Atomization energy at 298.15 K (kcal/mol): -1947.8833173681
Atomization enthalpy at 298.15 K (kcal/mol): -1959.144593882
Atomization free energy at 298.15 K (kcal/mol): -1800.170208804