Molecule SMILES: CC1C2(C)CC2C1(C)C
Rotational constants A, B, C (GHz): 2.17645, 1.41191, 1.27675
Dipole moment mu (Debye): 0.2644
Isotropic polarizability alpha (Bohr^3): 92.64
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1229.6512
Zero-point vibrational energy (Hartree): 0.227042
Internal energy at 0 K (Hartree): -352.347041
Internal energy at 298.15 K (Hartree): -352.336769
Enthalpy at 298.15 K (Hartree): -352.335825
Free energy at 298.15 K (Hartree): -352.380977
Heat capacity at 298.15 K (cal/mol K): 40.255
Atomization energy at 0 K (kcal/mol): -2335.415933025
Atomization energy at 298.15 K (kcal/mol): -2351.1896267581
Atomization enthalpy at 298.15 K (kcal/mol): -2365.416510806
Atomization free energy at 298.15 K (kcal/mol): -2167.599318628