Molecule SMILES: COCC(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.7139, 0.97901, 0.93806
Dipole moment mu (Debye): 2.3578
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1412.1687
Zero-point vibrational energy (Hartree): 0.17778
Internal energy at 0 K (Hartree): -461.37559
Internal energy at 298.15 K (Hartree): -461.364395
Enthalpy at 298.15 K (Hartree): -461.363451
Free energy at 298.15 K (Hartree): -461.4125
Heat capacity at 298.15 K (cal/mol K): 39.586
Atomization energy at 0 K (kcal/mol): -1943.9883690051
Atomization energy at 298.15 K (kcal/mol): -1955.626778428
Atomization enthalpy at 298.15 K (kcal/mol): -1967.481678456
Atomization free energy at 298.15 K (kcal/mol): -1804.0118189021