Molecule SMILES: CC1C2OC1C2OC=O
Rotational constants A, B, C (GHz): 4.43962, 0.89229, 0.81218
Dipole moment mu (Debye): 2.0738
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1401.3963
Zero-point vibrational energy (Hartree): 0.134054
Internal energy at 0 K (Hartree): -458.910758
Internal energy at 298.15 K (Hartree): -458.902402
Enthalpy at 298.15 K (Hartree): -458.901458
Free energy at 298.15 K (Hartree): -458.944782
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1652.9873453451
Atomization energy at 298.15 K (kcal/mol): -1662.853041843
Atomization enthalpy at 298.15 K (kcal/mol): -1672.335957851
Atomization free energy at 298.15 K (kcal/mol): -1537.941727812