Molecule SMILES: CC#CC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 5.88849, 0.74924, 0.74872
Dipole moment mu (Debye): 1.4143
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1587.4197
Zero-point vibrational energy (Hartree): 0.158011
Internal energy at 0 K (Hartree): -385.823913
Internal energy at 298.15 K (Hartree): -385.814692
Enthalpy at 298.15 K (Hartree): -385.813747
Free energy at 298.15 K (Hartree): -385.861035
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1871.5004118521
Atomization energy at 298.15 K (kcal/mol): -1882.6016735711
Atomization enthalpy at 298.15 K (kcal/mol): -1893.26995408
Atomization free energy at 298.15 K (kcal/mol): -1745.5399027731