Molecule SMILES: CC1(C#N)C(N)C1C#C
Rotational constants A, B, C (GHz): 2.61265, 1.1918, 1.06854
Dipole moment mu (Debye): 4.1846
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1193.1107
Zero-point vibrational energy (Hartree): 0.134062
Internal energy at 0 K (Hartree): -380.834884
Internal energy at 298.15 K (Hartree): -380.825159
Enthalpy at 298.15 K (Hartree): -380.824215
Free energy at 298.15 K (Hartree): -380.869143
Heat capacity at 298.15 K (cal/mol K): 35.605
Atomization energy at 0 K (kcal/mol): -1717.852323166
Atomization energy at 298.15 K (kcal/mol): -1726.859587352
Atomization enthalpy at 298.15 K (kcal/mol): -1736.34250336
Atomization free energy at 298.15 K (kcal/mol): -1603.106027426