Molecule SMILES: C#CC12CCC1COC2
Rotational constants A, B, C (GHz): 2.6144, 1.52722, 1.26229
Dipole moment mu (Debye): 1.0579
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1070.9945
Zero-point vibrational energy (Hartree): 0.160091
Internal energy at 0 K (Hartree): -385.852379
Internal energy at 298.15 K (Hartree): -385.844342
Enthalpy at 298.15 K (Hartree): -385.843398
Free energy at 298.15 K (Hartree): -385.885052
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1889.363083046
Atomization energy at 298.15 K (kcal/mol): -1901.2073154211
Atomization enthalpy at 298.15 K (kcal/mol): -1911.876223439
Atomization free energy at 298.15 K (kcal/mol): -1760.610786426