Molecule SMILES: CC1=CCC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.74863, 1.46541, 1.15023
Dipole moment mu (Debye): 0.175
Isotropic polarizability alpha (Bohr^3): 91.47
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1183.118
Zero-point vibrational energy (Hartree): 0.20827
Internal energy at 0 K (Hartree): -351.168669
Internal energy at 298.15 K (Hartree): -351.160471
Enthalpy at 298.15 K (Hartree): -351.159527
Free energy at 298.15 K (Hartree): -351.200929
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2223.8285175911
Atomization energy at 298.15 K (kcal/mol): -2239.1265595021
Atomization enthalpy at 298.15 K (kcal/mol): -2252.16745154
Atomization free energy at 298.15 K (kcal/mol): -2068.331159882