Molecule SMILES: C1COCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.36283, 1.95693, 1.31263
Dipole moment mu (Debye): 3.4684
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 909.2877
Zero-point vibrational energy (Hartree): 0.131754
Internal energy at 0 K (Hartree): -383.757092
Internal energy at 298.15 K (Hartree): -383.750028
Enthalpy at 298.15 K (Hartree): -383.749084
Free energy at 298.15 K (Hartree): -383.788726
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1597.084451062
Atomization energy at 298.15 K (kcal/mol): -1606.872336444
Atomization enthalpy at 298.15 K (kcal/mol): -1615.762883956
Atomization free energy at 298.15 K (kcal/mol): -1489.922229096