Molecule SMILES: CC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.50612, 2.23333, 1.89173
Dipole moment mu (Debye): 0.1784
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 817.6008
Zero-point vibrational energy (Hartree): 0.179828
Internal energy at 0 K (Hartree): -311.835904
Internal energy at 298.15 K (Hartree): -311.829332
Enthalpy at 298.15 K (Hartree): -311.828388
Free energy at 298.15 K (Hartree): -311.865989
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1919.2061560681
Atomization energy at 298.15 K (kcal/mol): -1932.8582418721
Atomization enthalpy at 298.15 K (kcal/mol): -1944.120773404
Atomization free energy at 298.15 K (kcal/mol): -1784.8420464611