Molecule SMILES: c1c(c[nH]c1CC=O)O
Rotational constants A, B, C (GHz): 5.0234, 0.87227, 0.78925
Dipole moment mu (Debye): 1.9591
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1388.8528
Zero-point vibrational energy (Hartree): 0.123679
Internal energy at 0 K (Hartree): -437.9241
Internal energy at 298.15 K (Hartree): -437.915268
Enthalpy at 298.15 K (Hartree): -437.914324
Free energy at 298.15 K (Hartree): -437.959069
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1649.4312518421
Atomization energy at 298.15 K (kcal/mol): -1658.1097013121
Atomization enthalpy at 298.15 K (kcal/mol): -1666.999621315
Atomization free energy at 298.15 K (kcal/mol): -1541.612027953