Molecule SMILES: C(=O)C(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.58791, 1.58789, 1.3705
Dipole moment mu (Debye): 0.0037
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1053.8258
Zero-point vibrational energy (Hartree): 0.083058
Internal energy at 0 K (Hartree): -493.711758
Internal energy at 298.15 K (Hartree): -493.702034
Enthalpy at 298.15 K (Hartree): -493.70109
Free energy at 298.15 K (Hartree): -493.748858
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1392.1224414101
Atomization energy at 298.15 K (kcal/mol): -1397.574867111
Atomization enthalpy at 298.15 K (kcal/mol): -1404.685799099
Atomization free energy at 298.15 K (kcal/mol): -1305.492941433