Molecule SMILES: C#CC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.68737, 1.58813, 1.37056
Dipole moment mu (Debye): 1.6218
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 936.6572
Zero-point vibrational energy (Hartree): 0.11201
Internal energy at 0 K (Hartree): -383.403129
Internal energy at 298.15 K (Hartree): -383.396334
Enthalpy at 298.15 K (Hartree): -383.39539
Free energy at 298.15 K (Hartree): -383.433969
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1608.139904624
Atomization energy at 298.15 K (kcal/mol): -1617.2092922011
Atomization enthalpy at 298.15 K (kcal/mol): -1625.506216199
Atomization free energy at 298.15 K (kcal/mol): -1504.979307551