Molecule SMILES: CC1(C(=O)OCO1)C
Rotational constants A, B, C (GHz): 2.62962, 2.36275, 1.72652
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 823.1507
Zero-point vibrational energy (Hartree): 0.129416
Internal energy at 0 K (Hartree): -420.925609
Internal energy at 298.15 K (Hartree): -420.917683
Enthalpy at 298.15 K (Hartree): -420.916739
Free energy at 298.15 K (Hartree): -420.957708
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1566.1545324521
Atomization energy at 298.15 K (kcal/mol): -1575.400877567
Atomization enthalpy at 298.15 K (kcal/mol): -1584.291425079
Atomization free energy at 298.15 K (kcal/mol): -1459.028078499