Molecule SMILES: CC#CC1NC1CC#C
Rotational constants A, B, C (GHz): 3.30581, 0.75752, 0.65179
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1724.8385
Zero-point vibrational energy (Hartree): 0.144988
Internal energy at 0 K (Hartree): -364.726963
Internal energy at 298.15 K (Hartree): -364.716822
Enthalpy at 298.15 K (Hartree): -364.715878
Free energy at 298.15 K (Hartree): -364.763791
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -1798.735095721
Atomization energy at 298.15 K (kcal/mol): -1808.370496416
Atomization enthalpy at 298.15 K (kcal/mol): -1818.446408429
Atomization free energy at 298.15 K (kcal/mol): -1679.2234966351