Molecule SMILES: OC(C#N)C1=NON=C1
Rotational constants A, B, C (GHz): 3.32383, 1.20902, 0.97811
Dipole moment mu (Debye): 2.1413
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.3265
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1118.5913
Zero-point vibrational energy (Hartree): 0.077186
Internal energy at 0 K (Hartree): -468.755719
Internal energy at 298.15 K (Hartree): -468.748037
Enthalpy at 298.15 K (Hartree): -468.747093
Free energy at 298.15 K (Hartree): -468.789125
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1246.904936139
Atomization energy at 298.15 K (kcal/mol): -1252.7495549651
Atomization enthalpy at 298.15 K (kcal/mol): -1259.267490948
Atomization free energy at 298.15 K (kcal/mol): -1164.2306253891