Molecule SMILES: CCCC1CC(C1)(C)C
Rotational constants A, B, C (GHz): 3.91369, 0.68062, 0.67036
Dipole moment mu (Debye): 0.0908
Isotropic polarizability alpha (Bohr^3): 97.14
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3565
Electronic spatial extent r2 (Bohr^2): 1909.5571
Zero-point vibrational energy (Hartree): 0.250654
Internal energy at 0 K (Hartree): -353.568001
Internal energy at 298.15 K (Hartree): -353.557033
Enthalpy at 298.15 K (Hartree): -353.556089
Free energy at 298.15 K (Hartree): -353.604089
Heat capacity at 298.15 K (cal/mol K): 41.554
Atomization energy at 0 K (kcal/mol): -2473.727701751
Atomization energy at 298.15 K (kcal/mol): -2490.8417547081
Atomization enthalpy at 298.15 K (kcal/mol): -2506.254630766
Atomization free energy at 298.15 K (kcal/mol): -2293.89052495