Molecule SMILES: CC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.55959, 1.93507, 1.44852
Dipole moment mu (Debye): 3.0922
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 921.34
Zero-point vibrational energy (Hartree): 0.127594
Internal energy at 0 K (Hartree): -420.866487
Internal energy at 298.15 K (Hartree): -420.85776
Enthalpy at 298.15 K (Hartree): -420.856816
Free energy at 298.15 K (Hartree): -420.900225
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1529.0549453541
Atomization energy at 298.15 K (kcal/mol): -1537.79865576
Atomization enthalpy at 298.15 K (kcal/mol): -1546.689203272
Atomization free energy at 298.15 K (kcal/mol): -1422.956978652