Molecule SMILES: CNC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.44928, 1.79972, 1.40973
Dipole moment mu (Debye): 4.3215
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 968.2157
Zero-point vibrational energy (Hartree): 0.12779
Internal energy at 0 K (Hartree): -342.74176
Internal energy at 298.15 K (Hartree): -342.732545
Enthalpy at 298.15 K (Hartree): -342.7316
Free energy at 298.15 K (Hartree): -342.775134
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1563.264225998
Atomization energy at 298.15 K (kcal/mol): -1571.7023395211
Atomization enthalpy at 298.15 K (kcal/mol): -1580.592259524
Atomization free energy at 298.15 K (kcal/mol): -1457.089703198