Molecule SMILES: CC#CC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.73056, 0.67395, 0.66475
Dipole moment mu (Debye): 5.3595
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1698.9133
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -380.83521
Internal energy at 298.15 K (Hartree): -380.82579
Enthalpy at 298.15 K (Hartree): -380.824846
Free energy at 298.15 K (Hartree): -380.871348
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1718.0568911001
Atomization energy at 298.15 K (kcal/mol): -1727.2555455311
Atomization enthalpy at 298.15 K (kcal/mol): -1736.738461539
Atomization free energy at 298.15 K (kcal/mol): -1604.4896847711