Molecule SMILES: COC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 2.66121, 1.67068, 1.41862
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1014.8303
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -385.771876
Internal energy at 298.15 K (Hartree): -385.764
Enthalpy at 298.15 K (Hartree): -385.763056
Free energy at 298.15 K (Hartree): -385.804193
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1838.8467260191
Atomization energy at 298.15 K (kcal/mol): -1850.7919873431
Atomization enthalpy at 298.15 K (kcal/mol): -1861.460895361
Atomization free energy at 298.15 K (kcal/mol): -1709.871036195