Molecule SMILES: CC1(C=O)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.29633, 1.1614, 0.97042
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1254.9271
Zero-point vibrational energy (Hartree): 0.132208
Internal energy at 0 K (Hartree): -458.963512
Internal energy at 298.15 K (Hartree): -458.953855
Enthalpy at 298.15 K (Hartree): -458.952911
Free energy at 298.15 K (Hartree): -458.998259
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1686.0909551311
Atomization energy at 298.15 K (kcal/mol): -1695.14026242
Atomization enthalpy at 298.15 K (kcal/mol): -1704.623178428
Atomization free energy at 298.15 K (kcal/mol): -1571.499026605