Molecule SMILES: ON=C1CC(O)CC=C1
Rotational constants A, B, C (GHz): 3.30694, 1.09028, 0.84841
Dipole moment mu (Debye): 2.0024
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1318.543
Zero-point vibrational energy (Hartree): 0.148036
Internal energy at 0 K (Hartree): -439.063776
Internal energy at 298.15 K (Hartree): -439.055281
Enthalpy at 298.15 K (Hartree): -439.054336
Free energy at 298.15 K (Hartree): -439.096726
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1736.736579012
Atomization energy at 298.15 K (kcal/mol): -1747.403604503
Atomization enthalpy at 298.15 K (kcal/mol): -1757.478889007
Atomization free energy at 298.15 K (kcal/mol): -1614.27945268