Molecule SMILES: OC(C#N)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.4174, 1.17107, 1.08649
Dipole moment mu (Debye): 2.4536
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.3166
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1088.2052
Zero-point vibrational energy (Hartree): 0.077837
Internal energy at 0 K (Hartree): -468.795687
Internal energy at 298.15 K (Hartree): -468.78803
Enthalpy at 298.15 K (Hartree): -468.787086
Free energy at 298.15 K (Hartree): -468.829092
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1271.985215851
Atomization energy at 298.15 K (kcal/mol): -1277.845522402
Atomization enthalpy at 298.15 K (kcal/mol): -1284.363458385
Atomization free energy at 298.15 K (kcal/mol): -1189.310277592