Molecule SMILES: O=C1CC=C2C3OC3C12
Rotational constants A, B, C (GHz): 3.10597, 1.68044, 1.26913
Dipole moment mu (Debye): 3.304
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 960.8038
Zero-point vibrational energy (Hartree): 0.112464
Internal energy at 0 K (Hartree): -420.574777
Internal energy at 298.15 K (Hartree): -420.567981
Enthalpy at 298.15 K (Hartree): -420.567037
Free energy at 298.15 K (Hartree): -420.606156
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1579.1747166931
Atomization energy at 298.15 K (kcal/mol): -1588.2428492521
Atomization enthalpy at 298.15 K (kcal/mol): -1596.53977325
Atomization free energy at 298.15 K (kcal/mol): -1476.096323299