Molecule SMILES: CCCC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.17957, 0.89298, 0.80832
Dipole moment mu (Debye): 0.201
Isotropic polarizability alpha (Bohr^3): 94.37
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3733
Electronic spatial extent r2 (Bohr^2): 1599.1561
Zero-point vibrational energy (Hartree): 0.228987
Internal energy at 0 K (Hartree): -352.320646
Internal energy at 298.15 K (Hartree): -352.310915
Enthalpy at 298.15 K (Hartree): -352.309971
Free energy at 298.15 K (Hartree): -352.355474
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2318.8528329701
Atomization energy at 298.15 K (kcal/mol): -2334.9660090721
Atomization enthalpy at 298.15 K (kcal/mol): -2349.19289312
Atomization free energy at 298.15 K (kcal/mol): -2151.5959566011