Molecule SMILES: CC12COC3C=CC1C23
Rotational constants A, B, C (GHz): 2.87397, 1.89599, 1.47775
Dipole moment mu (Debye): 1.6211
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 947.5614
Zero-point vibrational energy (Hartree): 0.161601
Internal energy at 0 K (Hartree): -385.887076
Internal energy at 298.15 K (Hartree): -385.880021
Enthalpy at 298.15 K (Hartree): -385.879077
Free energy at 298.15 K (Hartree): -385.918027
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1911.135762819
Atomization energy at 298.15 K (kcal/mol): -1923.596209032
Atomization enthalpy at 298.15 K (kcal/mol): -1934.26511705
Atomization free energy at 298.15 K (kcal/mol): -1781.302895701