Molecule SMILES: CC(C)C(O)C(O)C=O
Rotational constants A, B, C (GHz): 2.86079, 0.95387, 0.85673
Dipole moment mu (Debye): 2.2057
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1442.4387
Zero-point vibrational energy (Hartree): 0.178831
Internal energy at 0 K (Hartree): -461.373464
Internal energy at 298.15 K (Hartree): -461.36269
Enthalpy at 298.15 K (Hartree): -461.361746
Free energy at 298.15 K (Hartree): -461.40948
Heat capacity at 298.15 K (cal/mol K): 38.994
Atomization energy at 0 K (kcal/mol): -1942.6542848711
Atomization energy at 298.15 K (kcal/mol): -1954.556875583
Atomization enthalpy at 298.15 K (kcal/mol): -1966.411775611
Atomization free energy at 298.15 K (kcal/mol): -1802.116741722