Molecule SMILES: CC1(O)CC2C(O)C12
Rotational constants A, B, C (GHz): 3.41988, 1.85861, 1.56339
Dipole moment mu (Debye): 0.8725
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 877.3402
Zero-point vibrational energy (Hartree): 0.152609
Internal energy at 0 K (Hartree): -384.903771
Internal energy at 298.15 K (Hartree): -384.895805
Enthalpy at 298.15 K (Hartree): -384.89486
Free energy at 298.15 K (Hartree): -384.935277
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1688.7842237591
Atomization energy at 298.15 K (kcal/mol): -1699.783201511
Atomization enthalpy at 298.15 K (kcal/mol): -1709.859113524
Atomization free energy at 298.15 K (kcal/mol): -1568.170718869