Molecule SMILES: CC12CC3C1COC3O2
Rotational constants A, B, C (GHz): 2.94276, 1.79128, 1.63541
Dipole moment mu (Debye): 2.5016
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 923.1247
Zero-point vibrational energy (Hartree): 0.161596
Internal energy at 0 K (Hartree): -423.02266
Internal energy at 298.15 K (Hartree): -423.01581
Enthalpy at 298.15 K (Hartree): -423.014866
Free energy at 298.15 K (Hartree): -423.053451
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1859.540090312
Atomization energy at 298.15 K (kcal/mol): -1872.1285483611
Atomization enthalpy at 298.15 K (kcal/mol): -1882.797456379
Atomization free energy at 298.15 K (kcal/mol): -1729.3507980821