Molecule SMILES: C#CCNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.80458, 1.08827, 0.81254
Dipole moment mu (Debye): 4.2443
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1334.4722
Zero-point vibrational energy (Hartree): 0.109603
Internal energy at 0 K (Hartree): -379.582984
Internal energy at 298.15 K (Hartree): -379.573251
Enthalpy at 298.15 K (Hartree): -379.572307
Free energy at 298.15 K (Hartree): -379.619029
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1560.12542598
Atomization energy at 298.15 K (kcal/mol): -1567.3505646061
Atomization enthalpy at 298.15 K (kcal/mol): -1575.647488604
Atomization free energy at 298.15 K (kcal/mol): -1459.870823086