Molecule SMILES: COC(CO)(CO)C=O
Rotational constants A, B, C (GHz): 1.99548, 1.34661, 1.18175
Dipole moment mu (Debye): 1.3047
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1176.8718
Zero-point vibrational energy (Hartree): 0.155731
Internal energy at 0 K (Hartree): -497.2806
Internal energy at 298.15 K (Hartree): -497.270105
Enthalpy at 298.15 K (Hartree): -497.26916
Free energy at 298.15 K (Hartree): -497.31629
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -1748.0480562461
Atomization energy at 298.15 K (kcal/mol): -1758.347988972
Atomization enthalpy at 298.15 K (kcal/mol): -1769.016269481
Atomization free energy at 298.15 K (kcal/mol): -1620.420883263