Molecule SMILES: C#CCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.34528, 0.7549, 0.74173
Dipole moment mu (Debye): 1.1965
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1568.3383
Zero-point vibrational energy (Hartree): 0.170791
Internal energy at 0 K (Hartree): -365.899652
Internal energy at 298.15 K (Hartree): -365.890989
Enthalpy at 298.15 K (Hartree): -365.890045
Free energy at 298.15 K (Hartree): -365.933715
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1906.7563775081
Atomization energy at 298.15 K (kcal/mol): -1919.0963419931
Atomization enthalpy at 298.15 K (kcal/mol): -1930.358246016
Atomization free energy at 298.15 K (kcal/mol): -1772.1387542651