Molecule SMILES: C#CC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.16796, 1.18342, 1.00469
Dipole moment mu (Debye): 0.9773
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1220.5742
Zero-point vibrational energy (Hartree): 0.159119
Internal energy at 0 K (Hartree): -385.846826
Internal energy at 298.15 K (Hartree): -385.838275
Enthalpy at 298.15 K (Hartree): -385.837331
Free energy at 298.15 K (Hartree): -385.880946
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1885.8785255691
Atomization energy at 298.15 K (kcal/mol): -1897.4002183181
Atomization enthalpy at 298.15 K (kcal/mol): -1908.069126336
Atomization free energy at 298.15 K (kcal/mol): -1758.0342344721