Molecule SMILES: CC#Cc1cc(oc1)C
Rotational constants A, B, C (GHz): 6.52938, 0.71433, 0.64909
Dipole moment mu (Debye): 0.597
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1726.5828
Zero-point vibrational energy (Hartree): 0.134761
Internal energy at 0 K (Hartree): -384.711404
Internal energy at 298.15 K (Hartree): -384.702052
Enthalpy at 298.15 K (Hartree): -384.701107
Free energy at 298.15 K (Hartree): -384.748004
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1801.2426216851
Atomization energy at 298.15 K (kcal/mol): -1810.484574237
Atomization enthalpy at 298.15 K (kcal/mol): -1819.966862736
Atomization free energy at 298.15 K (kcal/mol): -1688.32551468