Molecule SMILES: c1coc(c1CO)CO
Rotational constants A, B, C (GHz): 2.41604, 1.54301, 0.9999
Dipole moment mu (Debye): 2.3149
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1152.3965
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -458.978487
Internal energy at 298.15 K (Hartree): -458.970146
Enthalpy at 298.15 K (Hartree): -458.969202
Free energy at 298.15 K (Hartree): -459.011761
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1695.487902406
Atomization energy at 298.15 K (kcal/mol): -1705.363011539
Atomization enthalpy at 298.15 K (kcal/mol): -1714.845927547
Atomization free energy at 298.15 K (kcal/mol): -1579.9716531231