Molecule SMILES: c1c(c([nH]n1)OC=O)N
Rotational constants A, B, C (GHz): 3.2743, 1.18511, 0.91064
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1195.4776
Zero-point vibrational energy (Hartree): 0.101655
Internal energy at 0 K (Hartree): -470.025735
Internal energy at 298.15 K (Hartree): -470.017373
Enthalpy at 298.15 K (Hartree): -470.016429
Free energy at 298.15 K (Hartree): -470.059638
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1415.999786369
Atomization energy at 298.15 K (kcal/mol): -1423.194804563
Atomization enthalpy at 298.15 K (kcal/mol): -1430.898732556
Atomization free energy at 298.15 K (kcal/mol): -1320.26638582