Molecule SMILES: CC#CCN=C(C#N)N
Rotational constants A, B, C (GHz): 3.64087, 0.77205, 0.69911
Dipole moment mu (Debye): 5.5422
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1607.1448
Zero-point vibrational energy (Hartree): 0.122527
Internal energy at 0 K (Hartree): -396.914527
Internal energy at 298.15 K (Hartree): -396.904383
Enthalpy at 298.15 K (Hartree): -396.903439
Free energy at 298.15 K (Hartree): -396.951089
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1619.2248511091
Atomization energy at 298.15 K (kcal/mol): -1627.080008771
Atomization enthalpy at 298.15 K (kcal/mol): -1635.969928774
Atomization free energy at 298.15 K (kcal/mol): -1512.3010825631