Molecule SMILES: Cc1[nH]nc(n1)OC=O
Rotational constants A, B, C (GHz): 6.86764, 0.86111, 0.77826
Dipole moment mu (Debye): 6.6284
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1386.8882
Zero-point vibrational energy (Hartree): 0.101142
Internal energy at 0 K (Hartree): -470.056637
Internal energy at 298.15 K (Hartree): -470.04833
Enthalpy at 298.15 K (Hartree): -470.047386
Free energy at 298.15 K (Hartree): -470.09108
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1435.3910694871
Atomization energy at 298.15 K (kcal/mol): -1442.620600676
Atomization enthalpy at 298.15 K (kcal/mol): -1450.324528669
Atomization free energy at 298.15 K (kcal/mol): -1339.996523798