Molecule SMILES: CC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.72411, 2.38438, 2.14158
Dipole moment mu (Debye): 1.4215
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 780.5729
Zero-point vibrational energy (Hartree): 0.155593
Internal energy at 0 K (Hartree): -384.919946
Internal energy at 298.15 K (Hartree): -384.913078
Enthalpy at 298.15 K (Hartree): -384.912134
Free energy at 298.15 K (Hartree): -384.950598
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1698.934181834
Atomization energy at 298.15 K (kcal/mol): -1710.622164468
Atomization enthalpy at 298.15 K (kcal/mol): -1720.69870399
Atomization free energy at 298.15 K (kcal/mol): -1577.7847842581