Molecule SMILES: CC12OC1(CC=C2)C#C
Rotational constants A, B, C (GHz): 2.6291, 1.65449, 1.20565
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1054.2041
Zero-point vibrational energy (Hartree): 0.133865
Internal energy at 0 K (Hartree): -384.652906
Internal energy at 298.15 K (Hartree): -384.644608
Enthalpy at 298.15 K (Hartree): -384.643664
Free energy at 298.15 K (Hartree): -384.685281
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1764.534600203
Atomization energy at 298.15 K (kcal/mol): -1774.437947241
Atomization enthalpy at 298.15 K (kcal/mol): -1783.920863249
Atomization free energy at 298.15 K (kcal/mol): -1648.966267673