Molecule SMILES: OC1CC1C#CC1CC1
Rotational constants A, B, C (GHz): 4.21717, 0.72563, 0.66335
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1723.7651
Zero-point vibrational energy (Hartree): 0.15804
Internal energy at 0 K (Hartree): -385.831375
Internal energy at 298.15 K (Hartree): -385.821942
Enthalpy at 298.15 K (Hartree): -385.820998
Free energy at 298.15 K (Hartree): -385.867575
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1876.18288401
Atomization energy at 298.15 K (kcal/mol): -1887.1511138211
Atomization enthalpy at 298.15 K (kcal/mol): -1897.820021839
Atomization free energy at 298.15 K (kcal/mol): -1749.6438116331