Molecule SMILES: c1cc(=O)occ1O
Rotational constants A, B, C (GHz): 5.68304, 1.581, 1.2369
Dipole moment mu (Debye): 4.4606
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 880.0326
Zero-point vibrational energy (Hartree): 0.084326
Internal energy at 0 K (Hartree): -418.526904
Internal energy at 298.15 K (Hartree): -418.520464
Enthalpy at 298.15 K (Hartree): -418.51952
Free energy at 298.15 K (Hartree): -418.557435
Heat capacity at 298.15 K (cal/mol K): 24.422
Atomization energy at 0 K (kcal/mol): -1316.6487964351
Atomization energy at 298.15 K (kcal/mol): -1323.273408948
Atomization enthalpy at 298.15 K (kcal/mol): -1329.79197244
Atomization free energy at 298.15 K (kcal/mol): -1235.280331914