Molecule SMILES: CC(C)(C(=O)OC)O
Rotational constants A, B, C (GHz): 3.23461, 1.50984, 1.33791
Dipole moment mu (Debye): 3.0189
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1018.3984
Zero-point vibrational energy (Hartree): 0.149875
Internal energy at 0 K (Hartree): -422.110392
Internal energy at 298.15 K (Hartree): -422.100476
Enthalpy at 298.15 K (Hartree): -422.099532
Free energy at 298.15 K (Hartree): -422.145093
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1681.7649080851
Atomization energy at 298.15 K (kcal/mol): -1691.539615778
Atomization enthalpy at 298.15 K (kcal/mol): -1701.6161553
Atomization free energy at 298.15 K (kcal/mol): -1562.900270778