Molecule SMILES: COC12CC3C1C3(C)C2
Rotational constants A, B, C (GHz): 3.76967, 1.21937, 1.10399
Dipole moment mu (Debye): 0.8597
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1200.4594
Zero-point vibrational energy (Hartree): 0.181726
Internal energy at 0 K (Hartree): -387.037105
Internal energy at 298.15 K (Hartree): -387.028444
Enthalpy at 298.15 K (Hartree): -387.027499
Free energy at 298.15 K (Hartree): -387.070047
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -2004.937690666
Atomization energy at 298.15 K (kcal/mol): -2018.167462913
Atomization enthalpy at 298.15 K (kcal/mol): -2030.021735432
Atomization free energy at 298.15 K (kcal/mol): -1862.983232195