Molecule SMILES: COC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.86492, 1.34071, 1.12922
Dipole moment mu (Debye): 3.6343
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1039.7383
Zero-point vibrational energy (Hartree): 0.104018
Internal energy at 0 K (Hartree): -456.843478
Internal energy at 298.15 K (Hartree): -456.83475
Enthalpy at 298.15 K (Hartree): -456.833805
Free energy at 298.15 K (Hartree): -456.877672
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1378.2833579241
Atomization energy at 298.15 K (kcal/mol): -1385.248707824
Atomization enthalpy at 298.15 K (kcal/mol): -1392.952635817
Atomization free energy at 298.15 K (kcal/mol): -1285.586473426