Molecule SMILES: CCc1cc(oc1)C#C
Rotational constants A, B, C (GHz): 4.60382, 0.89374, 0.78522
Dipole moment mu (Debye): 1.3275
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1456.4292
Zero-point vibrational energy (Hartree): 0.135063
Internal energy at 0 K (Hartree): -384.695935
Internal energy at 298.15 K (Hartree): -384.687207
Enthalpy at 298.15 K (Hartree): -384.686263
Free energy at 298.15 K (Hartree): -384.729814
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1791.5356849641
Atomization energy at 298.15 K (kcal/mol): -1801.1692031321
Atomization enthalpy at 298.15 K (kcal/mol): -1810.65211914
Atomization free energy at 298.15 K (kcal/mol): -1676.91112597