Molecule SMILES: N#CCC1(CC1)C1CN1
Rotational constants A, B, C (GHz): 3.76641, 1.02062, 0.90386
Dipole moment mu (Debye): 2.5328
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1301.9883
Zero-point vibrational energy (Hartree): 0.159672
Internal energy at 0 K (Hartree): -382.042117
Internal energy at 298.15 K (Hartree): -382.033307
Enthalpy at 298.15 K (Hartree): -382.032363
Free energy at 298.15 K (Hartree): -382.076083
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1847.5502758491
Atomization energy at 298.15 K (kcal/mol): -1858.908816258
Atomization enthalpy at 298.15 K (kcal/mol): -1869.577724276
Atomization free energy at 298.15 K (kcal/mol): -1719.2491582