Molecule SMILES: c1c[nH]c2c1CC(=O)O2
Rotational constants A, B, C (GHz): 4.92526, 1.32295, 1.04959
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1048.7211
Zero-point vibrational energy (Hartree): 0.103292
Internal energy at 0 K (Hartree): -436.748066
Internal energy at 298.15 K (Hartree): -436.741336
Enthalpy at 298.15 K (Hartree): -436.740392
Free energy at 298.15 K (Hartree): -436.779192
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1539.31095245
Atomization energy at 298.15 K (kcal/mol): -1547.5313203501
Atomization enthalpy at 298.15 K (kcal/mol): -1555.235248343
Atomization free energy at 298.15 K (kcal/mol): -1442.451173246