Molecule SMILES: CC12CC(O1)C(=C2)C#C
Rotational constants A, B, C (GHz): 4.42859, 1.12714, 1.03785
Dipole moment mu (Debye): 1.679
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1183.3858
Zero-point vibrational energy (Hartree): 0.134461
Internal energy at 0 K (Hartree): -384.622544
Internal energy at 298.15 K (Hartree): -384.614538
Enthalpy at 298.15 K (Hartree): -384.613594
Free energy at 298.15 K (Hartree): -384.65473
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1745.4821719451
Atomization energy at 298.15 K (kcal/mol): -1755.568751611
Atomization enthalpy at 298.15 K (kcal/mol): -1765.051667619
Atomization free energy at 298.15 K (kcal/mol): -1629.795240214