Molecule SMILES: COCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.34844, 1.25683, 1.15315
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1120.3566
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -422.073931
Internal energy at 298.15 K (Hartree): -422.064143
Enthalpy at 298.15 K (Hartree): -422.063199
Free energy at 298.15 K (Hartree): -422.108954
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1658.8853024361
Atomization energy at 298.15 K (kcal/mol): -1668.740331281
Atomization enthalpy at 298.15 K (kcal/mol): -1678.816870803
Atomization free energy at 298.15 K (kcal/mol): -1540.222723027