Molecule SMILES: CC1OCC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.98965, 1.5475, 1.21762
Dipole moment mu (Debye): 2.7005
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1101.7934
Zero-point vibrational energy (Hartree): 0.132532
Internal energy at 0 K (Hartree): -458.955492
Internal energy at 298.15 K (Hartree): -458.946193
Enthalpy at 298.15 K (Hartree): -458.945249
Free energy at 298.15 K (Hartree): -458.99046
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1681.0583329511
Atomization energy at 298.15 K (kcal/mol): -1690.332288462
Atomization enthalpy at 298.15 K (kcal/mol): -1699.81520447
Atomization free energy at 298.15 K (kcal/mol): -1566.6050839141