Molecule SMILES: COC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.64806, 1.31135, 0.93688
Dipole moment mu (Debye): 3.2722
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1196.5758
Zero-point vibrational energy (Hartree): 0.125886
Internal energy at 0 K (Hartree): -420.875891
Internal energy at 298.15 K (Hartree): -420.866435
Enthalpy at 298.15 K (Hartree): -420.865491
Free energy at 298.15 K (Hartree): -420.911729
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1534.9560399901
Atomization energy at 298.15 K (kcal/mol): -1543.2422963351
Atomization enthalpy at 298.15 K (kcal/mol): -1552.1328438471
Atomization free energy at 298.15 K (kcal/mol): -1430.175842188