Molecule SMILES: C(c1nc(on1)C#N)O
Rotational constants A, B, C (GHz): 4.49423, 0.99095, 0.83432
Dipole moment mu (Debye): 2.2114
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1264.5236
Zero-point vibrational energy (Hartree): 0.077781
Internal energy at 0 K (Hartree): -468.797629
Internal energy at 298.15 K (Hartree): -468.789927
Enthalpy at 298.15 K (Hartree): -468.788982
Free energy at 298.15 K (Hartree): -468.830762
Heat capacity at 298.15 K (cal/mol K): 26.642
Atomization energy at 0 K (kcal/mol): -1273.203838329
Atomization energy at 298.15 K (kcal/mol): -1279.035906975
Atomization enthalpy at 298.15 K (kcal/mol): -1285.553215449
Atomization free energy at 298.15 K (kcal/mol): -1190.358217622