Molecule SMILES: CC1C2OC(OC12)C=O
Rotational constants A, B, C (GHz): 4.33353, 1.07235, 1.06198
Dipole moment mu (Debye): 3.5224
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1177.3282
Zero-point vibrational energy (Hartree): 0.13415
Internal energy at 0 K (Hartree): -458.940314
Internal energy at 298.15 K (Hartree): -458.931828
Enthalpy at 298.15 K (Hartree): -458.930884
Free energy at 298.15 K (Hartree): -458.974239
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1671.5340013491
Atomization energy at 298.15 K (kcal/mol): -1681.3181216771
Atomization enthalpy at 298.15 K (kcal/mol): -1690.801037685
Atomization free energy at 298.15 K (kcal/mol): -1556.4262604251