Molecule SMILES: CC(C)C(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.6733, 0.98152, 0.87385
Dipole moment mu (Debye): 1.7709
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1434.2675
Zero-point vibrational energy (Hartree): 0.178894
Internal energy at 0 K (Hartree): -461.383027
Internal energy at 298.15 K (Hartree): -461.372201
Enthalpy at 298.15 K (Hartree): -461.371256
Free energy at 298.15 K (Hartree): -461.419319
Heat capacity at 298.15 K (cal/mol K): 38.888
Atomization energy at 0 K (kcal/mol): -1948.6551534381
Atomization energy at 298.15 K (kcal/mol): -1960.525113682
Atomization enthalpy at 298.15 K (kcal/mol): -1972.3793862011
Atomization free energy at 298.15 K (kcal/mol): -1808.290802773