Molecule SMILES: CC1OC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 4.10298, 1.06952, 1.06403
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1184.3945
Zero-point vibrational energy (Hartree): 0.134426
Internal energy at 0 K (Hartree): -458.9498
Internal energy at 298.15 K (Hartree): -458.941536
Enthalpy at 298.15 K (Hartree): -458.940591
Free energy at 298.15 K (Hartree): -458.98322
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1677.4865517231
Atomization energy at 298.15 K (kcal/mol): -1687.4099790491
Atomization enthalpy at 298.15 K (kcal/mol): -1696.892267548
Atomization free energy at 298.15 K (kcal/mol): -1562.061918754