Molecule SMILES: C#CC1CCN1CC#N
Rotational constants A, B, C (GHz): 2.99299, 1.09826, 0.878
Dipole moment mu (Debye): 4.2336
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1296.4247
Zero-point vibrational energy (Hartree): 0.135028
Internal energy at 0 K (Hartree): -380.817684
Internal energy at 298.15 K (Hartree): -380.808765
Enthalpy at 298.15 K (Hartree): -380.807821
Free energy at 298.15 K (Hartree): -380.852001
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1707.059168366
Atomization energy at 298.15 K (kcal/mol): -1716.5722048061
Atomization enthalpy at 298.15 K (kcal/mol): -1726.055120814
Atomization free energy at 298.15 K (kcal/mol): -1592.349268148