Molecule SMILES: CC#CC1OCCC=C1
Rotational constants A, B, C (GHz): 4.22666, 0.84188, 0.75567
Dipole moment mu (Debye): 0.9609
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1565.2613
Zero-point vibrational energy (Hartree): 0.158843
Internal energy at 0 K (Hartree): -385.867723
Internal energy at 298.15 K (Hartree): -385.85852
Enthalpy at 298.15 K (Hartree): -385.857576
Free energy at 298.15 K (Hartree): -385.90355
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -1898.9915811421
Atomization energy at 298.15 K (kcal/mol): -1910.1041380231
Atomization enthalpy at 298.15 K (kcal/mol): -1920.773046041
Atomization free energy at 298.15 K (kcal/mol): -1772.218447908