Molecule SMILES: CC1(CC1)CC2CC2
Rotational constants A, B, C (GHz): 3.92267, 1.21348, 1.13569
Dipole moment mu (Debye): 0.1859
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1183.8962
Zero-point vibrational energy (Hartree): 0.200039
Internal energy at 0 K (Hartree): -313.048745
Internal energy at 298.15 K (Hartree): -313.039984
Enthalpy at 298.15 K (Hartree): -313.03904
Free energy at 298.15 K (Hartree): -313.082227
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -2052.423179223
Atomization energy at 298.15 K (kcal/mol): -2066.4787533141
Atomization enthalpy at 298.15 K (kcal/mol): -2078.927276856
Atomization free energy at 298.15 K (kcal/mol): -1906.819755917