Molecule SMILES: N#CCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.31192, 0.82228, 0.69575
Dipole moment mu (Debye): 5.4484
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1533.4125
Zero-point vibrational energy (Hartree): 0.12405
Internal energy at 0 K (Hartree): -396.922262
Internal energy at 298.15 K (Hartree): -396.91336
Enthalpy at 298.15 K (Hartree): -396.912416
Free energy at 298.15 K (Hartree): -396.957091
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1624.078633224
Atomization energy at 298.15 K (kcal/mol): -1632.7131570641
Atomization enthalpy at 298.15 K (kcal/mol): -1641.603077067
Atomization free energy at 298.15 K (kcal/mol): -1516.067391581