Molecule SMILES: CC#CCC1=CCOC1
Rotational constants A, B, C (GHz): 3.87923, 0.75323, 0.69165
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1685.5038
Zero-point vibrational energy (Hartree): 0.15797
Internal energy at 0 K (Hartree): -385.86949
Internal energy at 298.15 K (Hartree): -385.859717
Enthalpy at 298.15 K (Hartree): -385.858773
Free energy at 298.15 K (Hartree): -385.906741
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1900.100389545
Atomization energy at 298.15 K (kcal/mol): -1910.8552662961
Atomization enthalpy at 298.15 K (kcal/mol): -1921.524174314
Atomization free energy at 298.15 K (kcal/mol): -1774.2208291271