Molecule SMILES: CC1N2CCC(=O)C12C
Rotational constants A, B, C (GHz): 2.02469, 1.74529, 1.42584
Dipole moment mu (Debye): 2.1831
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1064.1007
Zero-point vibrational energy (Hartree): 0.170376
Internal energy at 0 K (Hartree): -403.160264
Internal energy at 298.15 K (Hartree): -403.151299
Enthalpy at 298.15 K (Hartree): -403.150355
Free energy at 298.15 K (Hartree): -403.193617
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1933.616900253
Atomization energy at 298.15 K (kcal/mol): -1945.7667295111
Atomization enthalpy at 298.15 K (kcal/mol): -1957.028633534
Atomization free energy at 298.15 K (kcal/mol): -1798.2977219481