Molecule SMILES: NC(CC#N)C#C
Rotational constants A, B, C (GHz): 7.02872, 1.46239, 1.26086
Dipole moment mu (Debye): 3.1706
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 885.3082
Zero-point vibrational energy (Hartree): 0.100895
Internal energy at 0 K (Hartree): -303.469082
Internal energy at 298.15 K (Hartree): -303.461435
Enthalpy at 298.15 K (Hartree): -303.460491
Free energy at 298.15 K (Hartree): -303.500832
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1296.346997758
Atomization energy at 298.15 K (kcal/mol): -1303.102759652
Atomization enthalpy at 298.15 K (kcal/mol): -1310.214946658
Atomization free energy at 298.15 K (kcal/mol): -1211.651480519