Molecule SMILES: C#CC(CC#N)(C#C)N
Rotational constants A, B, C (GHz): 2.38991, 1.26692, 1.03737
Dipole moment mu (Debye): 3.1408
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1177.9242
Zero-point vibrational energy (Hartree): 0.109155
Internal energy at 0 K (Hartree): -379.595367
Internal energy at 298.15 K (Hartree): -379.585634
Enthalpy at 298.15 K (Hartree): -379.584689
Free energy at 298.15 K (Hartree): -379.62977
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -1567.895869927
Atomization energy at 298.15 K (kcal/mol): -1575.1210085531
Atomization enthalpy at 298.15 K (kcal/mol): -1583.417305042
Atomization free energy at 298.15 K (kcal/mol): -1466.610897255