Molecule SMILES: c1[nH]c(c(n1)O)OC=O
Rotational constants A, B, C (GHz): 3.45927, 1.18154, 0.91121
Dipole moment mu (Debye): 3.7078
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1174.4283
Zero-point vibrational energy (Hartree): 0.089359
Internal energy at 0 K (Hartree): -489.927948
Internal energy at 298.15 K (Hartree): -489.920005
Enthalpy at 298.15 K (Hartree): -489.919061
Free energy at 298.15 K (Hartree): -489.961266
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1366.908502281
Atomization energy at 298.15 K (kcal/mol): -1373.477894002
Atomization enthalpy at 298.15 K (kcal/mol): -1380.58882599
Atomization free energy at 298.15 K (kcal/mol): -1277.5455731001