Molecule SMILES: CC1(OC(=O)C(=O)O1)C
Rotational constants A, B, C (GHz): 2.69755, 1.46877, 1.20144
Dipole moment mu (Debye): 5.2476
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1055.8002
Zero-point vibrational energy (Hartree): 0.110507
Internal energy at 0 K (Hartree): -494.984052
Internal energy at 298.15 K (Hartree): -494.975764
Enthalpy at 298.15 K (Hartree): -494.97482
Free energy at 298.15 K (Hartree): -495.017031
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1562.6467571421
Atomization energy at 298.15 K (kcal/mol): -1570.7773912551
Atomization enthalpy at 298.15 K (kcal/mol): -1579.0743152531
Atomization free energy at 298.15 K (kcal/mol): -1460.060330804