Molecule SMILES: CN(CC#C)CC#N
Rotational constants A, B, C (GHz): 6.25058, 0.95542, 0.90233
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1247.0595
Zero-point vibrational energy (Hartree): 0.128275
Internal energy at 0 K (Hartree): -342.739692
Internal energy at 298.15 K (Hartree): -342.730782
Enthalpy at 298.15 K (Hartree): -342.729838
Free energy at 298.15 K (Hartree): -342.773418
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1561.966537386
Atomization energy at 298.15 K (kcal/mol): -1570.596041154
Atomization enthalpy at 298.15 K (kcal/mol): -1579.486588666
Atomization free energy at 298.15 K (kcal/mol): -1456.012897754