Molecule SMILES: C#CC1NC1CCC#N
Rotational constants A, B, C (GHz): 3.22018, 0.7969, 0.67912
Dipole moment mu (Debye): 5.0566
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1594.3686
Zero-point vibrational energy (Hartree): 0.13506
Internal energy at 0 K (Hartree): -380.825044
Internal energy at 298.15 K (Hartree): -380.815822
Enthalpy at 298.15 K (Hartree): -380.814878
Free energy at 298.15 K (Hartree): -380.860081
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1711.677634606
Atomization energy at 298.15 K (kcal/mol): -1721.0005358191
Atomization enthalpy at 298.15 K (kcal/mol): -1730.483451827
Atomization free energy at 298.15 K (kcal/mol): -1597.419540868