Molecule SMILES: C#CC1C2CN1C21CC1
Rotational constants A, B, C (GHz): 4.94651, 1.11903, 1.0349
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1182.1403
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -364.673424
Internal energy at 298.15 K (Hartree): -364.665667
Enthalpy at 298.15 K (Hartree): -364.664722
Free energy at 298.15 K (Hartree): -364.705291
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1765.1388913701
Atomization energy at 298.15 K (kcal/mol): -1776.270273521
Atomization enthalpy at 298.15 K (kcal/mol): -1786.345558025
Atomization free energy at 298.15 K (kcal/mol): -1642.5142201351