Molecule SMILES: CC(C)(C(=O)C=O)O
Rotational constants A, B, C (GHz): 2.73675, 1.87131, 1.45465
Dipole moment mu (Debye): 1.1422
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 915.0731
Zero-point vibrational energy (Hartree): 0.126274
Internal energy at 0 K (Hartree): -420.898031
Internal energy at 298.15 K (Hartree): -420.888934
Enthalpy at 298.15 K (Hartree): -420.88799
Free energy at 298.15 K (Hartree): -420.931554
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1548.8490892501
Atomization energy at 298.15 K (kcal/mol): -1557.360621326
Atomization enthalpy at 298.15 K (kcal/mol): -1566.251168838
Atomization free energy at 298.15 K (kcal/mol): -1442.616208113