Molecule SMILES: O=C1CC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 3.3125, 1.09841, 1.00482
Dipole moment mu (Debye): 3.2435
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1255.4081
Zero-point vibrational energy (Hartree): 0.159383
Internal energy at 0 K (Hartree): -385.864475
Internal energy at 298.15 K (Hartree): -385.856459
Enthalpy at 298.15 K (Hartree): -385.855515
Free energy at 298.15 K (Hartree): -385.89772
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1896.9534319101
Atomization energy at 298.15 K (kcal/mol): -1908.810841974
Atomization enthalpy at 298.15 K (kcal/mol): -1919.479749992
Atomization free energy at 298.15 K (kcal/mol): -1768.560070438