Molecule SMILES: C#CC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.81855, 1.31523, 1.08924
Dipole moment mu (Debye): 4.1038
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1127.0725
Zero-point vibrational energy (Hartree): 0.124121
Internal energy at 0 K (Hartree): -363.567441
Internal energy at 298.15 K (Hartree): -363.559359
Enthalpy at 298.15 K (Hartree): -363.558414
Free energy at 298.15 K (Hartree): -363.600037
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1698.976224937
Atomization energy at 298.15 K (kcal/mol): -1708.1265611751
Atomization enthalpy at 298.15 K (kcal/mol): -1717.015853669
Atomization free energy at 298.15 K (kcal/mol): -1590.1799695351