Molecule SMILES: C#CC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.39504, 1.47787, 1.43746
Dipole moment mu (Debye): 1.5482
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 969.109
Zero-point vibrational energy (Hartree): 0.1373
Internal energy at 0 K (Hartree): -384.648678
Internal energy at 298.15 K (Hartree): -384.641597
Enthalpy at 298.15 K (Hartree): -384.640653
Free energy at 298.15 K (Hartree): -384.679855
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1761.8814921511
Atomization energy at 298.15 K (kcal/mol): -1772.5485176421
Atomization enthalpy at 298.15 K (kcal/mol): -1782.03143365
Atomization free energy at 298.15 K (kcal/mol): -1645.561403839