Molecule SMILES: CC#CC1CN1CC#N
Rotational constants A, B, C (GHz): 3.20512, 0.80727, 0.68657
Dipole moment mu (Debye): 4.9938
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1621.4408
Zero-point vibrational energy (Hartree): 0.134133
Internal energy at 0 K (Hartree): -380.824853
Internal energy at 298.15 K (Hartree): -380.815093
Enthalpy at 298.15 K (Hartree): -380.814149
Free energy at 298.15 K (Hartree): -380.861577
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1711.5577803871
Atomization energy at 298.15 K (kcal/mol): -1720.5430817581
Atomization enthalpy at 298.15 K (kcal/mol): -1730.025997766
Atomization free energy at 298.15 K (kcal/mol): -1598.3582943321