Molecule SMILES: COC12C3CC1OC23C
Rotational constants A, B, C (GHz): 2.51615, 1.59657, 1.25469
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1087.4214
Zero-point vibrational energy (Hartree): 0.157744
Internal energy at 0 K (Hartree): -422.949022
Internal energy at 298.15 K (Hartree): -422.940462
Enthalpy at 298.15 K (Hartree): -422.939518
Free energy at 298.15 K (Hartree): -422.982125
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1813.3315825701
Atomization energy at 298.15 K (kcal/mol): -1824.8470002291
Atomization enthalpy at 298.15 K (kcal/mol): -1835.515908247
Atomization free energy at 298.15 K (kcal/mol): -1684.5930911481