Molecule SMILES: OC1CC1C#CC1CO1
Rotational constants A, B, C (GHz): 3.97136, 0.74699, 0.68823
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1635.5834
Zero-point vibrational energy (Hartree): 0.133885
Internal energy at 0 K (Hartree): -421.74884
Internal energy at 298.15 K (Hartree): -421.739531
Enthalpy at 298.15 K (Hartree): -421.738586
Free energy at 298.15 K (Hartree): -421.78487
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1688.058195846
Atomization energy at 298.15 K (kcal/mol): -1697.3265037761
Atomization enthalpy at 298.15 K (kcal/mol): -1706.808792275
Atomization free energy at 298.15 K (kcal/mol): -1574.527385039