Molecule SMILES: ON=C1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 4.1794, 1.10741, 0.9892
Dipole moment mu (Debye): 1.9546
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1180.629
Zero-point vibrational energy (Hartree): 0.123783
Internal energy at 0 K (Hartree): -437.834744
Internal energy at 298.15 K (Hartree): -437.82679
Enthalpy at 298.15 K (Hartree): -437.825846
Free energy at 298.15 K (Hartree): -437.866876
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1593.359557638
Atomization energy at 298.15 K (kcal/mol): -1602.5889600101
Atomization enthalpy at 298.15 K (kcal/mol): -1611.478880013
Atomization free energy at 298.15 K (kcal/mol): -1483.760090716