Molecule SMILES: C1C(OCO1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.3613, 1.50765, 1.20508
Dipole moment mu (Debye): 2.2885
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1046.3652
Zero-point vibrational energy (Hartree): 0.110202
Internal energy at 0 K (Hartree): -494.900041
Internal energy at 298.15 K (Hartree): -494.891452
Enthalpy at 298.15 K (Hartree): -494.890508
Free energy at 298.15 K (Hartree): -494.934594
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1509.9290985431
Atomization energy at 298.15 K (kcal/mol): -1517.8708524471
Atomization enthalpy at 298.15 K (kcal/mol): -1526.1677764451
Atomization free energy at 298.15 K (kcal/mol): -1408.330371371