Molecule SMILES: CC(N=C(N)C#N)C#C
Rotational constants A, B, C (GHz): 3.1771, 0.88702, 0.77732
Dipole moment mu (Debye): 4.9536
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1458.2406
Zero-point vibrational energy (Hartree): 0.121558
Internal energy at 0 K (Hartree): -396.901231
Internal energy at 298.15 K (Hartree): -396.891285
Enthalpy at 298.15 K (Hartree): -396.890341
Free energy at 298.15 K (Hartree): -396.936537
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -1610.881491445
Atomization energy at 298.15 K (kcal/mol): -1618.860895889
Atomization enthalpy at 298.15 K (kcal/mol): -1627.750815892
Atomization free energy at 298.15 K (kcal/mol): -1503.169571595