Molecule SMILES: CC1(CO1)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.10236, 1.70604, 1.26427
Dipole moment mu (Debye): 3.8137
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1054.8121
Zero-point vibrational energy (Hartree): 0.132395
Internal energy at 0 K (Hartree): -458.925112
Internal energy at 298.15 K (Hartree): -458.916184
Enthalpy at 298.15 K (Hartree): -458.91524
Free energy at 298.15 K (Hartree): -458.958888
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1661.9946095311
Atomization energy at 298.15 K (kcal/mol): -1671.501370881
Atomization enthalpy at 298.15 K (kcal/mol): -1680.984286889
Atomization free energy at 298.15 K (kcal/mol): -1546.7933697661