Molecule SMILES: COC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.55512, 1.50746, 1.30565
Dipole moment mu (Debye): 0.8665
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 999.63
Zero-point vibrational energy (Hartree): 0.135475
Internal energy at 0 K (Hartree): -421.757414
Internal energy at 298.15 K (Hartree): -421.750056
Enthalpy at 298.15 K (Hartree): -421.749112
Free energy at 298.15 K (Hartree): -421.789114
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1693.4384580121
Atomization energy at 298.15 K (kcal/mol): -1703.9310360011
Atomization enthalpy at 298.15 K (kcal/mol): -1713.413952009
Atomization free energy at 298.15 K (kcal/mol): -1577.190533235