Molecule SMILES: N#CCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.35028, 0.75371, 0.74081
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1535.6579
Zero-point vibrational energy (Hartree): 0.160588
Internal energy at 0 K (Hartree): -382.007951
Internal energy at 298.15 K (Hartree): -381.999662
Enthalpy at 298.15 K (Hartree): -381.998718
Free energy at 298.15 K (Hartree): -382.041851
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1826.110803355
Atomization energy at 298.15 K (kcal/mol): -1837.7962759531
Atomization enthalpy at 298.15 K (kcal/mol): -1848.465183971
Atomization free energy at 298.15 K (kcal/mol): -1697.7682701121