Molecule SMILES: COCC(O)CC=O
Rotational constants A, B, C (GHz): 4.21278, 0.9316, 0.80327
Dipole moment mu (Debye): 3.5631
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1400.9457
Zero-point vibrational energy (Hartree): 0.150122
Internal energy at 0 K (Hartree): -422.068293
Internal energy at 298.15 K (Hartree): -422.058488
Enthalpy at 298.15 K (Hartree): -422.057544
Free energy at 298.15 K (Hartree): -422.10394
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1655.347406694
Atomization energy at 298.15 K (kcal/mol): -1665.1917678861
Atomization enthalpy at 298.15 K (kcal/mol): -1675.268307408
Atomization free energy at 298.15 K (kcal/mol): -1537.076392901