Molecule SMILES: CN1CC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.36056, 1.68459, 1.1423
Dipole moment mu (Debye): 3.0429
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1123.2189
Zero-point vibrational energy (Hartree): 0.171935
Internal energy at 0 K (Hartree): -403.15363
Internal energy at 298.15 K (Hartree): -403.145321
Enthalpy at 298.15 K (Hartree): -403.144377
Free energy at 298.15 K (Hartree): -403.18671
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1929.4540055471
Atomization energy at 298.15 K (kcal/mol): -1942.0154807091
Atomization enthalpy at 298.15 K (kcal/mol): -1953.277384732
Atomization free energy at 298.15 K (kcal/mol): -1793.963517285