Molecule SMILES: CC12OCC1C2C#C
Rotational constants A, B, C (GHz): 3.49217, 1.79522, 1.53547
Dipole moment mu (Debye): 1.8479
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 885.9674
Zero-point vibrational energy (Hartree): 0.128715
Internal energy at 0 K (Hartree): -346.530213
Internal energy at 298.15 K (Hartree): -346.522505
Enthalpy at 298.15 K (Hartree): -346.521561
Free energy at 298.15 K (Hartree): -346.561862
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1591.391689414
Atomization energy at 298.15 K (kcal/mol): -1600.776086509
Atomization enthalpy at 298.15 K (kcal/mol): -1609.666634021
Atomization free energy at 298.15 K (kcal/mol): -1484.494903755