Molecule SMILES: C(C1CC1)C12CC1CO2
Rotational constants A, B, C (GHz): 4.24116, 0.94407, 0.89102
Dipole moment mu (Debye): 1.4412
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1396.5169
Zero-point vibrational energy (Hartree): 0.182655
Internal energy at 0 K (Hartree): -387.033135
Internal energy at 298.15 K (Hartree): -387.024639
Enthalpy at 298.15 K (Hartree): -387.023695
Free energy at 298.15 K (Hartree): -387.066971
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -2002.4464799361
Atomization energy at 298.15 K (kcal/mol): -2015.7797911681
Atomization enthalpy at 298.15 K (kcal/mol): -2027.634691196
Atomization free energy at 298.15 K (kcal/mol): -1861.0530145111