Molecule SMILES: CN1CC1(CC#N)C#C
Rotational constants A, B, C (GHz): 1.85972, 1.62435, 1.06133
Dipole moment mu (Debye): 4.0121
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1174.6683
Zero-point vibrational energy (Hartree): 0.133291
Internal energy at 0 K (Hartree): -380.812926
Internal energy at 298.15 K (Hartree): -380.803473
Enthalpy at 298.15 K (Hartree): -380.802529
Free energy at 298.15 K (Hartree): -380.847338
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1704.073480544
Atomization energy at 298.15 K (kcal/mol): -1713.2514271781
Atomization enthalpy at 298.15 K (kcal/mol): -1722.734343186
Atomization free energy at 298.15 K (kcal/mol): -1589.423193681