Molecule SMILES: CC1C(O)C1OC=O
Rotational constants A, B, C (GHz): 3.4301, 1.40247, 1.24906
Dipole moment mu (Debye): 3.2898
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1007.8276
Zero-point vibrational energy (Hartree): 0.128049
Internal energy at 0 K (Hartree): -420.872861
Internal energy at 298.15 K (Hartree): -420.864168
Enthalpy at 298.15 K (Hartree): -420.863223
Free energy at 298.15 K (Hartree): -420.906504
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1533.0546877201
Atomization energy at 298.15 K (kcal/mol): -1541.819733432
Atomization enthalpy at 298.15 K (kcal/mol): -1550.709653435
Atomization free energy at 298.15 K (kcal/mol): -1426.897107663