Molecule SMILES: C1C=C(C(=O)O1)CC=O
Rotational constants A, B, C (GHz): 3.24443, 1.09835, 0.89864
Dipole moment mu (Debye): 4.3371
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1248.4466
Zero-point vibrational energy (Hartree): 0.111829
Internal energy at 0 K (Hartree): -457.821151
Internal energy at 298.15 K (Hartree): -457.813016
Enthalpy at 298.15 K (Hartree): -457.812072
Free energy at 298.15 K (Hartree): -457.855181
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1597.1007662961
Atomization energy at 298.15 K (kcal/mol): -1605.3280367951
Atomization enthalpy at 298.15 K (kcal/mol): -1613.6249607931
Atomization free energy at 298.15 K (kcal/mol): -1495.4298755891