Molecule SMILES: N=C1OC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.16465, 1.65245, 1.06139
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1080.32
Zero-point vibrational energy (Hartree): 0.087869
Internal energy at 0 K (Hartree): -415.568827
Internal energy at 298.15 K (Hartree): -415.560678
Enthalpy at 298.15 K (Hartree): -415.559734
Free energy at 298.15 K (Hartree): -415.602133
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1414.908548218
Atomization energy at 298.15 K (kcal/mol): -1421.349928103
Atomization enthalpy at 298.15 K (kcal/mol): -1428.460860091
Atomization free energy at 298.15 K (kcal/mol): -1326.050136273