Molecule SMILES: C#CC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 4.12836, 1.47732, 1.46826
Dipole moment mu (Debye): 1.7902
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 917.9231
Zero-point vibrational energy (Hartree): 0.113046
Internal energy at 0 K (Hartree): -420.570696
Internal energy at 298.15 K (Hartree): -420.564192
Enthalpy at 298.15 K (Hartree): -420.563248
Free energy at 298.15 K (Hartree): -420.601354
Heat capacity at 298.15 K (cal/mol K): 26.958
Atomization energy at 0 K (kcal/mol): -1576.6138524641
Atomization energy at 298.15 K (kcal/mol): -1585.8652176511
Atomization enthalpy at 298.15 K (kcal/mol): -1594.162141649
Atomization free energy at 298.15 K (kcal/mol): -1473.0830250811