Molecule SMILES: CC12OCC1COC2=O
Rotational constants A, B, C (GHz): 2.22302, 1.97299, 1.4227
Dipole moment mu (Debye): 4.9908
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 967.1744
Zero-point vibrational energy (Hartree): 0.136375
Internal energy at 0 K (Hartree): -458.988968
Internal energy at 298.15 K (Hartree): -458.981114
Enthalpy at 298.15 K (Hartree): -458.98017
Free energy at 298.15 K (Hartree): -459.021463
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1702.0648242351
Atomization energy at 298.15 K (kcal/mol): -1712.2455302511
Atomization enthalpy at 298.15 K (kcal/mol): -1721.728446259
Atomization free energy at 298.15 K (kcal/mol): -1586.059745441