Molecule SMILES: C1CC(C1)(C=O)OC=O
Rotational constants A, B, C (GHz): 2.66268, 1.25802, 1.01409
Dipole moment mu (Debye): 5.6879
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1196.0471
Zero-point vibrational energy (Hartree): 0.133636
Internal energy at 0 K (Hartree): -458.979044
Internal energy at 298.15 K (Hartree): -458.970262
Enthalpy at 298.15 K (Hartree): -458.969318
Free energy at 298.15 K (Hartree): -459.012961
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1695.8374249191
Atomization energy at 298.15 K (kcal/mol): -1705.4358025831
Atomization enthalpy at 298.15 K (kcal/mol): -1714.918718591
Atomization free energy at 298.15 K (kcal/mol): -1580.7246639231