Molecule SMILES: CC1C2(O)CCC12O
Rotational constants A, B, C (GHz): 2.15419, 2.123, 1.83537
Dipole moment mu (Debye): 2.216
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 890.1105
Zero-point vibrational energy (Hartree): 0.151933
Internal energy at 0 K (Hartree): -384.902889
Internal energy at 298.15 K (Hartree): -384.894305
Enthalpy at 298.15 K (Hartree): -384.893361
Free energy at 298.15 K (Hartree): -384.935263
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1688.2307608211
Atomization energy at 298.15 K (kcal/mol): -1698.841938011
Atomization enthalpy at 298.15 K (kcal/mol): -1708.918477533
Atomization free energy at 298.15 K (kcal/mol): -1568.161933743