Molecule SMILES: COC(=O)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.54, 1.12271, 0.85931
Dipole moment mu (Debye): 2.4888
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1415.5508
Zero-point vibrational energy (Hartree): 0.179438
Internal energy at 0 K (Hartree): -461.402326
Internal energy at 298.15 K (Hartree): -461.391359
Enthalpy at 298.15 K (Hartree): -461.390415
Free energy at 298.15 K (Hartree): -461.439074
Heat capacity at 298.15 K (cal/mol K): 38.597
Atomization energy at 0 K (kcal/mol): -1960.7654496291
Atomization energy at 298.15 K (kcal/mol): -1972.546931104
Atomization enthalpy at 298.15 K (kcal/mol): -1984.401831132
Atomization free energy at 298.15 K (kcal/mol): -1820.687243068