Molecule SMILES: CC1(CO1)C(CO)C=O
Rotational constants A, B, C (GHz): 2.0247, 1.31467, 1.01402
Dipole moment mu (Debye): 1.453
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1250.9394
Zero-point vibrational energy (Hartree): 0.155672
Internal energy at 0 K (Hartree): -460.143329
Internal energy at 298.15 K (Hartree): -460.133254
Enthalpy at 298.15 K (Hartree): -460.13231
Free energy at 298.15 K (Hartree): -460.178766
Heat capacity at 298.15 K (cal/mol K): 35.759
Atomization energy at 0 K (kcal/mol): -1798.5851210701
Atomization energy at 298.15 K (kcal/mol): -1809.1492350851
Atomization enthalpy at 298.15 K (kcal/mol): -1819.818143103
Atomization free energy at 298.15 K (kcal/mol): -1671.0552119821