Molecule SMILES: CC(C)(C)OC(=O)CO
Rotational constants A, B, C (GHz): 3.27468, 0.91374, 0.85526
Dipole moment mu (Debye): 3.2718
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1466.4831
Zero-point vibrational energy (Hartree): 0.178423
Internal energy at 0 K (Hartree): -461.409104
Internal energy at 298.15 K (Hartree): -461.398293
Enthalpy at 298.15 K (Hartree): -461.397349
Free energy at 298.15 K (Hartree): -461.444867
Heat capacity at 298.15 K (cal/mol K): 39.254
Atomization energy at 0 K (kcal/mol): -1965.0187056311
Atomization energy at 298.15 K (kcal/mol): -1976.8980785101
Atomization enthalpy at 298.15 K (kcal/mol): -1988.7529785381
Atomization free energy at 298.15 K (kcal/mol): -1824.322402705