Molecule SMILES: COC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.99195, 1.70705, 1.56918
Dipole moment mu (Debye): 1.0691
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 917.7532
Zero-point vibrational energy (Hartree): 0.178923
Internal energy at 0 K (Hartree): -348.989704
Internal energy at 298.15 K (Hartree): -348.982358
Enthalpy at 298.15 K (Hartree): -348.981413
Free energy at 298.15 K (Hartree): -349.021123
Heat capacity at 298.15 K (cal/mol K): 29.162
Atomization energy at 0 K (kcal/mol): -1879.0411875051
Atomization energy at 298.15 K (kcal/mol): -1892.206953834
Atomization enthalpy at 298.15 K (kcal/mol): -1903.468857857
Atomization free energy at 298.15 K (kcal/mol): -1745.258151232