Molecule SMILES: C1C23COC12C=CC3
Rotational constants A, B, C (GHz): 3.78851, 2.32558, 2.11475
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 721.6672
Zero-point vibrational energy (Hartree): 0.13222
Internal energy at 0 K (Hartree): -346.549168
Internal energy at 298.15 K (Hartree): -346.543192
Enthalpy at 298.15 K (Hartree): -346.542248
Free energy at 298.15 K (Hartree): -346.578797
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1603.286122509
Atomization energy at 298.15 K (kcal/mol): -1613.757365192
Atomization enthalpy at 298.15 K (kcal/mol): -1622.647912704
Atomization free energy at 298.15 K (kcal/mol): -1495.12176867