Molecule SMILES: CC1(O)CC2OC12C=O
Rotational constants A, B, C (GHz): 2.56875, 1.44615, 1.23461
Dipole moment mu (Debye): 4.6295
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1071.0286
Zero-point vibrational energy (Hartree): 0.132394
Internal energy at 0 K (Hartree): -458.928843
Internal energy at 298.15 K (Hartree): -458.919939
Enthalpy at 298.15 K (Hartree): -458.918995
Free energy at 298.15 K (Hartree): -458.962201
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1664.33584561
Atomization energy at 298.15 K (kcal/mol): -1673.857667176
Atomization enthalpy at 298.15 K (kcal/mol): -1683.340583184
Atomization free energy at 298.15 K (kcal/mol): -1548.872307083