Molecule SMILES: OC12COCC3CC1C23
Rotational constants A, B, C (GHz): 2.61407, 1.89455, 1.39925
Dipole moment mu (Debye): 0.9125
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 966.8005
Zero-point vibrational energy (Hartree): 0.161318
Internal energy at 0 K (Hartree): -422.991176
Internal energy at 298.15 K (Hartree): -422.983966
Enthalpy at 298.15 K (Hartree): -422.983022
Free energy at 298.15 K (Hartree): -423.022222
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1839.7835969561
Atomization energy at 298.15 K (kcal/mol): -1852.146151765
Atomization enthalpy at 298.15 K (kcal/mol): -1862.815059783
Atomization free energy at 298.15 K (kcal/mol): -1709.754319521