Molecule SMILES: CCCC12CC1CC2C
Rotational constants A, B, C (GHz): 2.75946, 0.99793, 0.85463
Dipole moment mu (Debye): 0.2848
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1525.4164
Zero-point vibrational energy (Hartree): 0.228543
Internal energy at 0 K (Hartree): -352.342223
Internal energy at 298.15 K (Hartree): -352.332178
Enthalpy at 298.15 K (Hartree): -352.331234
Free energy at 298.15 K (Hartree): -352.377266
Heat capacity at 298.15 K (cal/mol K): 38.275
Atomization energy at 0 K (kcal/mol): -2332.392594663
Atomization energy at 298.15 K (kcal/mol): -2348.3087329391
Atomization enthalpy at 298.15 K (kcal/mol): -2362.535616987
Atomization free energy at 298.15 K (kcal/mol): -2165.2706327291