Molecule SMILES: OC12C3OC11C=CC2C31
Rotational constants A, B, C (GHz): 2.72781, 2.19032, 1.8154
Dipole moment mu (Debye): 0.797
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 805.3021
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -420.483914
Internal energy at 298.15 K (Hartree): -420.477586
Enthalpy at 298.15 K (Hartree): -420.476641
Free energy at 298.15 K (Hartree): -420.514082
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1522.1573664261
Atomization energy at 298.15 K (kcal/mol): -1531.519173197
Atomization enthalpy at 298.15 K (kcal/mol): -1539.815469686
Atomization free energy at 298.15 K (kcal/mol): -1418.319059633