Molecule SMILES: c1cocc(c1=O)CO
Rotational constants A, B, C (GHz): 2.59838, 1.50635, 0.95919
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1143.9309
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -457.801997
Internal energy at 298.15 K (Hartree): -457.794075
Enthalpy at 298.15 K (Hartree): -457.793131
Free energy at 298.15 K (Hartree): -457.834827
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1585.08145891
Atomization energy at 298.15 K (kcal/mol): -1593.442388826
Atomization enthalpy at 298.15 K (kcal/mol): -1601.739312824
Atomization free energy at 298.15 K (kcal/mol): -1482.6575574031