Molecule SMILES: CC12OC1C(O)CC2=O
Rotational constants A, B, C (GHz): 2.76367, 1.52197, 1.10489
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1089.0444
Zero-point vibrational energy (Hartree): 0.134577
Internal energy at 0 K (Hartree): -458.976017
Internal energy at 298.15 K (Hartree): -458.967546
Enthalpy at 298.15 K (Hartree): -458.966601
Free energy at 298.15 K (Hartree): -459.009198
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1693.9379551761
Atomization energy at 298.15 K (kcal/mol): -1703.7314881391
Atomization enthalpy at 298.15 K (kcal/mol): -1713.2137766381
Atomization free energy at 298.15 K (kcal/mol): -1578.363347556