Molecule SMILES: CC1N2CCC12C#C
Rotational constants A, B, C (GHz): 3.55414, 1.72616, 1.42904
Dipole moment mu (Debye): 1.7915
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 930.7094
Zero-point vibrational energy (Hartree): 0.141448
Internal energy at 0 K (Hartree): -326.648969
Internal energy at 298.15 K (Hartree): -326.641203
Enthalpy at 298.15 K (Hartree): -326.640259
Free energy at 298.15 K (Hartree): -326.680598
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1653.641209723
Atomization energy at 298.15 K (kcal/mol): -1663.8777640401
Atomization enthalpy at 298.15 K (kcal/mol): -1673.361307557
Atomization free energy at 298.15 K (kcal/mol): -1539.994309751