Molecule SMILES: C#CC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.44036, 1.37069, 1.17842
Dipole moment mu (Debye): 1.2755
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1086.8533
Zero-point vibrational energy (Hartree): 0.160567
Internal energy at 0 K (Hartree): -385.845384
Internal energy at 298.15 K (Hartree): -385.837664
Enthalpy at 298.15 K (Hartree): -385.836719
Free energy at 298.15 K (Hartree): -385.877212
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1884.9736575911
Atomization energy at 298.15 K (kcal/mol): -1897.0168103191
Atomization enthalpy at 298.15 K (kcal/mol): -1907.685090828
Atomization free energy at 298.15 K (kcal/mol): -1755.6911158661