Molecule SMILES: C1CC1C#CC2CC2
Rotational constants A, B, C (GHz): 7.36614, 0.79547, 0.78274
Dipole moment mu (Debye): 0.1934
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1510.4323
Zero-point vibrational energy (Hartree): 0.15392
Internal energy at 0 K (Hartree): -310.61687
Internal energy at 298.15 K (Hartree): -310.608619
Enthalpy at 298.15 K (Hartree): -310.607675
Free energy at 298.15 K (Hartree): -310.650999
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1782.102969676
Atomization energy at 298.15 K (kcal/mol): -1792.924362381
Atomization enthalpy at 298.15 K (kcal/mol): -1803.000901903
Atomization free energy at 298.15 K (kcal/mol): -1663.6474682371