Molecule SMILES: CC1(O)C=CC2OC12
Rotational constants A, B, C (GHz): 3.37277, 2.07102, 1.82068
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 794.2784
Zero-point vibrational energy (Hartree): 0.129457
Internal energy at 0 K (Hartree): -383.721976
Internal energy at 298.15 K (Hartree): -383.71463
Enthalpy at 298.15 K (Hartree): -383.713685
Free energy at 298.15 K (Hartree): -383.753023
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1575.048845018
Atomization energy at 298.15 K (kcal/mol): -1584.659772862
Atomization enthalpy at 298.15 K (kcal/mol): -1593.549692865
Atomization free energy at 298.15 K (kcal/mol): -1467.518275269