Molecule SMILES: OC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.30566, 2.4187, 1.68347
Dipole moment mu (Debye): 2.8271
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 781.7714
Zero-point vibrational energy (Hartree): 0.132663
Internal energy at 0 K (Hartree): -383.724766
Internal energy at 298.15 K (Hartree): -383.718344
Enthalpy at 298.15 K (Hartree): -383.7174
Free energy at 298.15 K (Hartree): -383.755264
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1576.799595128
Atomization energy at 298.15 K (kcal/mol): -1586.990341288
Atomization enthalpy at 298.15 K (kcal/mol): -1595.8808888
Atomization free energy at 298.15 K (kcal/mol): -1468.9245229381