Molecule SMILES: CN=c1[nH]ccn1C=O
Rotational constants A, B, C (GHz): 2.74434, 1.40075, 0.93285
Dipole moment mu (Debye): 4.8911
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1202.7957
Zero-point vibrational energy (Hartree): 0.124185
Internal energy at 0 K (Hartree): -434.110688
Internal energy at 298.15 K (Hartree): -434.101781
Enthalpy at 298.15 K (Hartree): -434.100837
Free energy at 298.15 K (Hartree): -434.144924
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1605.641791295
Atomization energy at 298.15 K (kcal/mol): -1614.272550081
Atomization enthalpy at 298.15 K (kcal/mol): -1623.162470084
Atomization free energy at 298.15 K (kcal/mol): -1497.002413143