Molecule SMILES: CC1(CO)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.22007, 1.9314, 1.1923
Dipole moment mu (Debye): 3.621
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1031.9979
Zero-point vibrational energy (Hartree): 0.133437
Internal energy at 0 K (Hartree): -458.892116
Internal energy at 298.15 K (Hartree): -458.883572
Enthalpy at 298.15 K (Hartree): -458.882628
Free energy at 298.15 K (Hartree): -458.925006
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1641.2893225671
Atomization energy at 298.15 K (kcal/mol): -1651.037047373
Atomization enthalpy at 298.15 K (kcal/mol): -1660.519963381
Atomization free energy at 298.15 K (kcal/mol): -1525.532109828