Molecule SMILES: C#CCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 1.92133, 1.59589, 1.0318
Dipole moment mu (Debye): 4.7565
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1178.7166
Zero-point vibrational energy (Hartree): 0.134522
Internal energy at 0 K (Hartree): -380.820537
Internal energy at 298.15 K (Hartree): -380.811278
Enthalpy at 298.15 K (Hartree): -380.810334
Free energy at 298.15 K (Hartree): -380.855517
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1708.8494515431
Atomization energy at 298.15 K (kcal/mol): -1718.1491349231
Atomization enthalpy at 298.15 K (kcal/mol): -1727.632050931
Atomization free energy at 298.15 K (kcal/mol): -1594.5555897921