Molecule SMILES: COC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.40232, 2.15272, 2.08148
Dipole moment mu (Debye): 1.0894
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 715.9322
Zero-point vibrational energy (Hartree): 0.149106
Internal energy at 0 K (Hartree): -309.661518
Internal energy at 298.15 K (Hartree): -309.654982
Enthalpy at 298.15 K (Hartree): -309.654038
Free energy at 298.15 K (Hartree): -309.691913
Heat capacity at 298.15 K (cal/mol K): 25.083
Atomization energy at 0 K (kcal/mol): -1577.292189693
Atomization energy at 298.15 K (kcal/mol): -1588.299952571
Atomization enthalpy at 298.15 K (kcal/mol): -1597.784123597
Atomization free energy at 298.15 K (kcal/mol): -1465.364664381