Molecule SMILES: CC#CCC1COC1
Rotational constants A, B, C (GHz): 6.21036, 0.86188, 0.79444
Dipole moment mu (Debye): 1.9817
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1444.7582
Zero-point vibrational energy (Hartree): 0.152545
Internal energy at 0 K (Hartree): -347.758846
Internal energy at 298.15 K (Hartree): -347.749695
Enthalpy at 298.15 K (Hartree): -347.748751
Free energy at 298.15 K (Hartree): -347.795425
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1734.5183346971
Atomization energy at 298.15 K (kcal/mol): -1744.774341793
Atomization enthalpy at 298.15 K (kcal/mol): -1754.850881315
Atomization free energy at 298.15 K (kcal/mol): -1617.3442066361