Molecule SMILES: N#CCCC12CCC1N2
Rotational constants A, B, C (GHz): 5.29458, 0.7523, 0.72119
Dipole moment mu (Debye): 5.0016
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1567.157
Zero-point vibrational energy (Hartree): 0.160292
Internal energy at 0 K (Hartree): -382.05043
Internal energy at 298.15 K (Hartree): -382.041796
Enthalpy at 298.15 K (Hartree): -382.040852
Free energy at 298.15 K (Hartree): -382.084634
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1852.766758166
Atomization energy at 298.15 K (kcal/mol): -1864.235740159
Atomization enthalpy at 298.15 K (kcal/mol): -1874.904648177
Atomization free energy at 298.15 K (kcal/mol): -1724.614987659