Molecule SMILES: CC12CC1(OCC2)C#C
Rotational constants A, B, C (GHz): 2.45936, 1.62498, 1.20886
Dipole moment mu (Debye): 1.9314
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1092.4166
Zero-point vibrational energy (Hartree): 0.158182
Internal energy at 0 K (Hartree): -385.850368
Internal energy at 298.15 K (Hartree): -385.841758
Enthalpy at 298.15 K (Hartree): -385.840814
Free energy at 298.15 K (Hartree): -385.883048
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1888.1011624471
Atomization energy at 298.15 K (kcal/mol): -1899.5858321651
Atomization enthalpy at 298.15 K (kcal/mol): -1910.254740183
Atomization free energy at 298.15 K (kcal/mol): -1759.35325839