Molecule SMILES: CCN1CC1C#CC#N
Rotational constants A, B, C (GHz): 3.47744, 0.73681, 0.64034
Dipole moment mu (Debye): 4.4757
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1706.1891
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -380.829826
Internal energy at 298.15 K (Hartree): -380.820576
Enthalpy at 298.15 K (Hartree): -380.819632
Free energy at 298.15 K (Hartree): -380.864734
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1714.6783826441
Atomization energy at 298.15 K (kcal/mol): -1723.9837136051
Atomization enthalpy at 298.15 K (kcal/mol): -1733.466629613
Atomization free energy at 298.15 K (kcal/mol): -1600.339340245