Molecule SMILES: CC1C2COC12CO
Rotational constants A, B, C (GHz): 3.08179, 1.76839, 1.41126
Dipole moment mu (Debye): 1.19
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 949.5175
Zero-point vibrational energy (Hartree): 0.153015
Internal energy at 0 K (Hartree): -384.890982
Internal energy at 298.15 K (Hartree): -384.882782
Enthalpy at 298.15 K (Hartree): -384.881838
Free energy at 298.15 K (Hartree): -384.923588
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1680.7590111581
Atomization energy at 298.15 K (kcal/mol): -1691.6111518041
Atomization enthalpy at 298.15 K (kcal/mol): -1701.687691326
Atomization free energy at 298.15 K (kcal/mol): -1560.835766168