Molecule SMILES: CC1(CO1)C(=O)CO
Rotational constants A, B, C (GHz): 3.60849, 1.52133, 1.19969
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1002.9774
Zero-point vibrational energy (Hartree): 0.127533
Internal energy at 0 K (Hartree): -420.870407
Internal energy at 298.15 K (Hartree): -420.861863
Enthalpy at 298.15 K (Hartree): -420.860918
Free energy at 298.15 K (Hartree): -420.903628
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1531.5147806341
Atomization energy at 298.15 K (kcal/mol): -1540.373325187
Atomization enthalpy at 298.15 K (kcal/mol): -1549.2632451901
Atomization free energy at 298.15 K (kcal/mol): -1425.092391779