Molecule SMILES: C#CC1(CC1)NCC#N
Rotational constants A, B, C (GHz): 2.92907, 0.95959, 0.7931
Dipole moment mu (Debye): 4.3334
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1422.07
Zero-point vibrational energy (Hartree): 0.134207
Internal energy at 0 K (Hartree): -380.816003
Internal energy at 298.15 K (Hartree): -380.80672
Enthalpy at 298.15 K (Hartree): -380.805776
Free energy at 298.15 K (Hartree): -380.850625
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -1706.0043257371
Atomization energy at 298.15 K (kcal/mol): -1715.288948901
Atomization enthalpy at 298.15 K (kcal/mol): -1724.771864909
Atomization free energy at 298.15 K (kcal/mol): -1591.485815764