Molecule SMILES: CC1C2(O)COC12C=O
Rotational constants A, B, C (GHz): 2.19011, 1.42244, 1.26687
Dipole moment mu (Debye): 5.4127
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1100.3263
Zero-point vibrational energy (Hartree): 0.132879
Internal energy at 0 K (Hartree): -458.922555
Internal energy at 298.15 K (Hartree): -458.913456
Enthalpy at 298.15 K (Hartree): -458.912512
Free energy at 298.15 K (Hartree): -458.956383
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1660.3900690181
Atomization energy at 298.15 K (kcal/mol): -1669.7895263291
Atomization enthalpy at 298.15 K (kcal/mol): -1679.272442337
Atomization free energy at 298.15 K (kcal/mol): -1545.221459721