Molecule SMILES: c1[nH]c(=O)nc(n1)CO
Rotational constants A, B, C (GHz): 2.98584, 1.38811, 0.95314
Dipole moment mu (Debye): 5.235
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1137.226
Zero-point vibrational energy (Hartree): 0.102805
Internal energy at 0 K (Hartree): -470.07019
Internal energy at 298.15 K (Hartree): -470.06268
Enthalpy at 298.15 K (Hartree): -470.061736
Free energy at 298.15 K (Hartree): -470.102673
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1443.8956989641
Atomization energy at 298.15 K (kcal/mol): -1451.625354826
Atomization enthalpy at 298.15 K (kcal/mol): -1459.329282819
Atomization free energy at 298.15 K (kcal/mol): -1347.271235635