Molecule SMILES: c1c(n[nH]c1N)C=O
Rotational constants A, B, C (GHz): 7.47029, 1.25695, 1.07808
Dipole moment mu (Debye): 6.6006
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1011.3657
Zero-point vibrational energy (Hartree): 0.09711
Internal energy at 0 K (Hartree): -394.804521
Internal energy at 298.15 K (Hartree): -394.797317
Enthalpy at 298.15 K (Hartree): -394.796373
Free energy at 298.15 K (Hartree): -394.836038
Heat capacity at 298.15 K (cal/mol K): 25.932
Atomization energy at 0 K (kcal/mol): -1317.7099141541
Atomization energy at 298.15 K (kcal/mol): -1324.7430350261
Atomization enthalpy at 298.15 K (kcal/mol): -1331.854594523
Atomization free energy at 298.15 K (kcal/mol): -1229.862419208