Molecule SMILES: C#CC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 3.80301, 1.2196, 1.09989
Dipole moment mu (Debye): 1.8115
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1132.3327
Zero-point vibrational energy (Hartree): 0.135144
Internal energy at 0 K (Hartree): -384.575687
Internal energy at 298.15 K (Hartree): -384.568104
Enthalpy at 298.15 K (Hartree): -384.56716
Free energy at 298.15 K (Hartree): -384.607744
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1716.0789827321
Atomization energy at 298.15 K (kcal/mol): -1726.430998705
Atomization enthalpy at 298.15 K (kcal/mol): -1735.913914713
Atomization free energy at 298.15 K (kcal/mol): -1600.31110234