Molecule SMILES: CC1C2OC2COC1=O
Rotational constants A, B, C (GHz): 2.45284, 1.8426, 1.21309
Dipole moment mu (Debye): 4.6381
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1022.8526
Zero-point vibrational energy (Hartree): 0.136174
Internal energy at 0 K (Hartree): -458.985824
Internal energy at 298.15 K (Hartree): -458.977912
Enthalpy at 298.15 K (Hartree): -458.976968
Free energy at 298.15 K (Hartree): -459.018586
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1700.0919359391
Atomization energy at 298.15 K (kcal/mol): -1710.236246433
Atomization enthalpy at 298.15 K (kcal/mol): -1719.719162441
Atomization free energy at 298.15 K (kcal/mol): -1584.2544020481