Molecule SMILES: COC12CC(C1)C2(C)C
Rotational constants A, B, C (GHz): 2.39967, 1.376, 1.28484
Dipole moment mu (Debye): 0.9009
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1186.9284
Zero-point vibrational energy (Hartree): 0.204325
Internal energy at 0 K (Hartree): -388.235441
Internal energy at 298.15 K (Hartree): -388.225655
Enthalpy at 298.15 K (Hartree): -388.224711
Free energy at 298.15 K (Hartree): -388.270006
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -2129.052695776
Atomization energy at 298.15 K (kcal/mol): -2143.353625886
Atomization enthalpy at 298.15 K (kcal/mol): -2156.394517924
Atomization free energy at 298.15 K (kcal/mol): -1974.74572264