Molecule SMILES: CC1C(O)COCC1O
Rotational constants A, B, C (GHz): 2.13412, 1.68451, 1.32819
Dipole moment mu (Debye): 2.4254
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1078.1394
Zero-point vibrational energy (Hartree): 0.18344
Internal energy at 0 K (Hartree): -461.368329
Internal energy at 298.15 K (Hartree): -461.359407
Enthalpy at 298.15 K (Hartree): -461.358463
Free energy at 298.15 K (Hartree): -461.4013
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1939.4320261561
Atomization energy at 298.15 K (kcal/mol): -1952.496763536
Atomization enthalpy at 298.15 K (kcal/mol): -1964.351663564
Atomization free energy at 298.15 K (kcal/mol): -1796.9837181021