Molecule SMILES: CC1(CO)CC(O)C=C1
Rotational constants A, B, C (GHz): 3.32263, 1.05016, 0.99685
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1286.4828
Zero-point vibrational energy (Hartree): 0.181584
Internal energy at 0 K (Hartree): -424.231004
Internal energy at 298.15 K (Hartree): -424.221304
Enthalpy at 298.15 K (Hartree): -424.22036
Free energy at 298.15 K (Hartree): -424.265574
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1989.9352054941
Atomization energy at 298.15 K (kcal/mol): -2002.512368381
Atomization enthalpy at 298.15 K (kcal/mol): -2014.3672684091
Atomization free energy at 298.15 K (kcal/mol): -1848.746308003