Molecule SMILES: CC1N2CCC12C=O
Rotational constants A, B, C (GHz): 3.54757, 1.68039, 1.43367
Dipole moment mu (Debye): 3.1065
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 925.8175
Zero-point vibrational energy (Hartree): 0.141702
Internal energy at 0 K (Hartree): -363.829868
Internal energy at 298.15 K (Hartree): -363.822179
Enthalpy at 298.15 K (Hartree): -363.821235
Free energy at 298.15 K (Hartree): -363.86177
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1630.481107551
Atomization energy at 298.15 K (kcal/mol): -1640.765352552
Atomization enthalpy at 298.15 K (kcal/mol): -1650.248896069
Atomization free energy at 298.15 K (kcal/mol): -1516.749493864