Molecule SMILES: COC1C=C(C)C2OC12
Rotational constants A, B, C (GHz): 2.98162, 1.25115, 0.97471
Dipole moment mu (Debye): 2.7643
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1261.5265
Zero-point vibrational energy (Hartree): 0.157893
Internal energy at 0 K (Hartree): -422.998395
Internal energy at 298.15 K (Hartree): -422.989538
Enthalpy at 298.15 K (Hartree): -422.988594
Free energy at 298.15 K (Hartree): -423.032185
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1844.3135844271
Atomization energy at 298.15 K (kcal/mol): -1855.642631913
Atomization enthalpy at 298.15 K (kcal/mol): -1866.311539931
Atomization free energy at 298.15 K (kcal/mol): -1716.0061916881