Molecule SMILES: CC1C2C(C)C1(C)C2C
Rotational constants A, B, C (GHz): 2.11291, 1.33692, 1.3047
Dipole moment mu (Debye): 0.1735
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3622
Electronic spatial extent r2 (Bohr^2): 1251.9518
Zero-point vibrational energy (Hartree): 0.227431
Internal energy at 0 K (Hartree): -352.312222
Internal energy at 298.15 K (Hartree): -352.301666
Enthalpy at 298.15 K (Hartree): -352.300722
Free energy at 298.15 K (Hartree): -352.347495
Heat capacity at 298.15 K (cal/mol K): 39.709
Atomization energy at 0 K (kcal/mol): -2313.5666971541
Atomization energy at 298.15 K (kcal/mol): -2329.1621783311
Atomization enthalpy at 298.15 K (kcal/mol): -2343.389062379
Atomization free energy at 298.15 K (kcal/mol): -2146.58906229