Molecule SMILES: CC1N2CCC12C(C)=O
Rotational constants A, B, C (GHz): 2.67758, 1.33244, 1.11841
Dipole moment mu (Debye): 3.8487
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1193.4022
Zero-point vibrational energy (Hartree): 0.169576
Internal energy at 0 K (Hartree): -403.126904
Internal energy at 298.15 K (Hartree): -403.11771
Enthalpy at 298.15 K (Hartree): -403.116766
Free energy at 298.15 K (Hartree): -403.160973
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1912.6832000131
Atomization energy at 298.15 K (kcal/mol): -1924.68932971
Atomization enthalpy at 298.15 K (kcal/mol): -1935.951233733
Atomization free energy at 298.15 K (kcal/mol): -1777.813318152