Molecule SMILES: C#CC12CCC1OC2
Rotational constants A, B, C (GHz): 3.58738, 1.87101, 1.51862
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 865.9848
Zero-point vibrational energy (Hartree): 0.130068
Internal energy at 0 K (Hartree): -346.534445
Internal energy at 298.15 K (Hartree): -346.527215
Enthalpy at 298.15 K (Hartree): -346.526271
Free energy at 298.15 K (Hartree): -346.565952
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1594.0473075021
Atomization energy at 298.15 K (kcal/mol): -1603.7316538991
Atomization enthalpy at 298.15 K (kcal/mol): -1612.622201411
Atomization free energy at 298.15 K (kcal/mol): -1487.061415565