Molecule SMILES: N#CCNC1CCC=C1
Rotational constants A, B, C (GHz): 5.51919, 0.72162, 0.67059
Dipole moment mu (Debye): 4.4444
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1645.7089
Zero-point vibrational energy (Hartree): 0.160681
Internal energy at 0 K (Hartree): -382.079569
Internal energy at 298.15 K (Hartree): -382.070783
Enthalpy at 298.15 K (Hartree): -382.069839
Free energy at 298.15 K (Hartree): -382.114198
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1871.051742917
Atomization energy at 298.15 K (kcal/mol): -1882.425343542
Atomization enthalpy at 298.15 K (kcal/mol): -1893.09425156
Atomization free energy at 298.15 K (kcal/mol): -1743.166663735