Molecule SMILES: CC(C)OC(=O)CO
Rotational constants A, B, C (GHz): 4.7194, 1.04943, 0.95805
Dipole moment mu (Debye): 3.1553
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1259.0924
Zero-point vibrational energy (Hartree): 0.150967
Internal energy at 0 K (Hartree): -422.119421
Internal energy at 298.15 K (Hartree): -422.109898
Enthalpy at 298.15 K (Hartree): -422.108954
Free energy at 298.15 K (Hartree): -422.154209
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1687.4306868461
Atomization energy at 298.15 K (kcal/mol): -1697.452005576
Atomization enthalpy at 298.15 K (kcal/mol): -1707.528545098
Atomization free energy at 298.15 K (kcal/mol): -1568.620642822