Molecule SMILES: c1[nH]c(c(n1)OC=O)O
Rotational constants A, B, C (GHz): 3.46123, 1.14333, 0.8729
Dipole moment mu (Debye): 5.2705
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1210.9601
Zero-point vibrational energy (Hartree): 0.08935
Internal energy at 0 K (Hartree): -489.928435
Internal energy at 298.15 K (Hartree): -489.920424
Enthalpy at 298.15 K (Hartree): -489.91948
Free energy at 298.15 K (Hartree): -489.961792
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1367.2140991641
Atomization energy at 298.15 K (kcal/mol): -1373.740820273
Atomization enthalpy at 298.15 K (kcal/mol): -1380.851752261
Atomization free energy at 298.15 K (kcal/mol): -1277.875642834