Molecule SMILES: c1cc(=O)occ1C=O
Rotational constants A, B, C (GHz): 5.19649, 1.04023, 0.86673
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1210.1329
Zero-point vibrational energy (Hartree): 0.089626
Internal energy at 0 K (Hartree): -456.63506
Internal energy at 298.15 K (Hartree): -456.627885
Enthalpy at 298.15 K (Hartree): -456.626941
Free energy at 298.15 K (Hartree): -456.66707
Heat capacity at 298.15 K (cal/mol K): 26.351
Atomization energy at 0 K (kcal/mol): -1480.6696088911
Atomization energy at 298.15 K (kcal/mol): -1487.722182542
Atomization enthalpy at 298.15 K (kcal/mol): -1494.83311453
Atomization free energy at 298.15 K (kcal/mol): -1391.102111776