Molecule SMILES: CC12CC1OCC2C#C
Rotational constants A, B, C (GHz): 2.39727, 1.56649, 1.16702
Dipole moment mu (Debye): 1.0829
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1112.4845
Zero-point vibrational energy (Hartree): 0.158585
Internal energy at 0 K (Hartree): -385.846523
Internal energy at 298.15 K (Hartree): -385.83797
Enthalpy at 298.15 K (Hartree): -385.837026
Free energy at 298.15 K (Hartree): -385.879347
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1885.688390342
Atomization energy at 298.15 K (kcal/mol): -1897.208828073
Atomization enthalpy at 298.15 K (kcal/mol): -1907.877736091
Atomization free energy at 298.15 K (kcal/mol): -1757.030847581