Molecule SMILES: N#CCCN1C2CC1C2
Rotational constants A, B, C (GHz): 5.69201, 0.75123, 0.73255
Dipole moment mu (Debye): 4.5384
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1551.863
Zero-point vibrational energy (Hartree): 0.160129
Internal energy at 0 K (Hartree): -382.005496
Internal energy at 298.15 K (Hartree): -381.997285
Enthalpy at 298.15 K (Hartree): -381.996341
Free energy at 298.15 K (Hartree): -382.039276
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1824.57026876
Atomization energy at 298.15 K (kcal/mol): -1836.30468706
Atomization enthalpy at 298.15 K (kcal/mol): -1846.973595078
Atomization free energy at 298.15 K (kcal/mol): -1696.152434437