Molecule SMILES: CC#CC1C=CC2CN12
Rotational constants A, B, C (GHz): 3.92029, 0.99854, 0.89624
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1355.1003
Zero-point vibrational energy (Hartree): 0.147573
Internal energy at 0 K (Hartree): -364.761884
Internal energy at 298.15 K (Hartree): -364.75329
Enthalpy at 298.15 K (Hartree): -364.752346
Free energy at 298.15 K (Hartree): -364.796825
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1820.6483375101
Atomization energy at 298.15 K (kcal/mol): -1831.2544946281
Atomization enthalpy at 298.15 K (kcal/mol): -1841.330406641
Atomization free energy at 298.15 K (kcal/mol): -1699.9526289411