Molecule SMILES: OCC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.24275, 1.20082, 0.91855
Dipole moment mu (Debye): 4.6866
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1200.152
Zero-point vibrational energy (Hartree): 0.11184
Internal energy at 0 K (Hartree): -457.791536
Internal energy at 298.15 K (Hartree): -457.783173
Enthalpy at 298.15 K (Hartree): -457.782229
Free energy at 298.15 K (Hartree): -457.825225
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1578.5170872611
Atomization energy at 298.15 K (kcal/mol): -1586.6012857081
Atomization enthalpy at 298.15 K (kcal/mol): -1594.898209706
Atomization free energy at 298.15 K (kcal/mol): -1476.632215985