Molecule SMILES: CC(C)C(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.54858, 1.0251, 0.93362
Dipole moment mu (Debye): 4.4473
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1366.4023
Zero-point vibrational energy (Hartree): 0.154867
Internal energy at 0 K (Hartree): -460.187696
Internal energy at 298.15 K (Hartree): -460.177225
Enthalpy at 298.15 K (Hartree): -460.176281
Free energy at 298.15 K (Hartree): -460.224122
Heat capacity at 298.15 K (cal/mol K): 36.665
Atomization energy at 0 K (kcal/mol): -1826.4258128731
Atomization energy at 298.15 K (kcal/mol): -1836.7414333241
Atomization enthalpy at 298.15 K (kcal/mol): -1847.4103413421
Atomization free energy at 298.15 K (kcal/mol): -1699.5165101861