Molecule SMILES: C(N1CC1)C12CC1CO2
Rotational constants A, B, C (GHz): 3.76368, 1.12924, 0.99499
Dipole moment mu (Debye): 0.8224
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1253.4156
Zero-point vibrational energy (Hartree): 0.170832
Internal energy at 0 K (Hartree): -403.066862
Internal energy at 298.15 K (Hartree): -403.058581
Enthalpy at 298.15 K (Hartree): -403.057637
Free energy at 298.15 K (Hartree): -403.100314
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1875.0063046351
Atomization energy at 298.15 K (kcal/mol): -1887.5853500491
Atomization enthalpy at 298.15 K (kcal/mol): -1898.847254072
Atomization free energy at 298.15 K (kcal/mol): -1739.7492497211