Molecule SMILES: CC1C(O)CC1C(C)=O
Rotational constants A, B, C (GHz): 2.36226, 1.33189, 1.24308
Dipole moment mu (Debye): 3.8855
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1173.0006
Zero-point vibrational energy (Hartree): 0.181064
Internal energy at 0 K (Hartree): -424.24338
Internal energy at 298.15 K (Hartree): -424.233759
Enthalpy at 298.15 K (Hartree): -424.232814
Free energy at 298.15 K (Hartree): -424.277915
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -1997.7012568781
Atomization energy at 298.15 K (kcal/mol): -2010.3279929761
Atomization enthalpy at 298.15 K (kcal/mol): -2022.182265495
Atomization free energy at 298.15 K (kcal/mol): -1856.490396572