Molecule SMILES: N=C1OC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.19941, 1.63904, 1.06303
Dipole moment mu (Debye): 3.9713
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1079.6753
Zero-point vibrational energy (Hartree): 0.088002
Internal energy at 0 K (Hartree): -415.570912
Internal energy at 298.15 K (Hartree): -415.56279
Enthalpy at 298.15 K (Hartree): -415.561846
Free energy at 298.15 K (Hartree): -415.604191
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1416.2169044831
Atomization energy at 298.15 K (kcal/mol): -1422.675227111
Atomization enthalpy at 298.15 K (kcal/mol): -1429.786159099
Atomization free energy at 298.15 K (kcal/mol): -1327.341549795