Molecule SMILES: CCC12CC1C(C)C2
Rotational constants A, B, C (GHz): 4.6994, 1.25383, 1.16307
Dipole moment mu (Debye): 0.3028
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1159.1663
Zero-point vibrational energy (Hartree): 0.200154
Internal energy at 0 K (Hartree): -313.054111
Internal energy at 298.15 K (Hartree): -313.045418
Enthalpy at 298.15 K (Hartree): -313.044474
Free energy at 298.15 K (Hartree): -313.086987
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -2055.790392517
Atomization energy at 298.15 K (kcal/mol): -2069.88863722
Atomization enthalpy at 298.15 K (kcal/mol): -2082.337160762
Atomization free energy at 298.15 K (kcal/mol): -1909.8066987571