Molecule SMILES: OC12CC(CC#C)(C1)C2
Rotational constants A, B, C (GHz): 4.13249, 0.98377, 0.91868
Dipole moment mu (Debye): 1.5196
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1306.6747
Zero-point vibrational energy (Hartree): 0.157863
Internal energy at 0 K (Hartree): -385.810812
Internal energy at 298.15 K (Hartree): -385.802125
Enthalpy at 298.15 K (Hartree): -385.801181
Free energy at 298.15 K (Hartree): -385.844068
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1863.279416443
Atomization energy at 298.15 K (kcal/mol): -1874.7157679681
Atomization enthalpy at 298.15 K (kcal/mol): -1885.384675986
Atomization free energy at 298.15 K (kcal/mol): -1734.8929575701