Molecule SMILES: COC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.16956, 1.82887, 1.67188
Dipole moment mu (Debye): 1.0904
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 831.1875
Zero-point vibrational energy (Hartree): 0.13024
Internal energy at 0 K (Hartree): -383.650092
Internal energy at 298.15 K (Hartree): -383.643216
Enthalpy at 298.15 K (Hartree): -383.642272
Free energy at 298.15 K (Hartree): -383.681234
Heat capacity at 298.15 K (cal/mol K): 26.18
Atomization energy at 0 K (kcal/mol): -1529.940988062
Atomization energy at 298.15 K (kcal/mol): -1539.846845136
Atomization enthalpy at 298.15 K (kcal/mol): -1548.737392648
Atomization free energy at 298.15 K (kcal/mol): -1422.4700316681