Molecule SMILES: CC#CC1CN1C1CC1
Rotational constants A, B, C (GHz): 2.65755, 0.96188, 0.77296
Dipole moment mu (Debye): 1.4914
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1547.6516
Zero-point vibrational energy (Hartree): 0.169201
Internal energy at 0 K (Hartree): -365.941483
Internal energy at 298.15 K (Hartree): -365.931707
Enthalpy at 298.15 K (Hartree): -365.930763
Free energy at 298.15 K (Hartree): -365.977812
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1933.0057064871
Atomization energy at 298.15 K (kcal/mol): -1944.6472534551
Atomization enthalpy at 298.15 K (kcal/mol): -1955.909157478
Atomization free energy at 298.15 K (kcal/mol): -1799.810018638