Molecule SMILES: O=CCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.2232, 1.08365, 0.88743
Dipole moment mu (Debye): 4.5956
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1282.7805
Zero-point vibrational energy (Hartree): 0.134401
Internal energy at 0 K (Hartree): -421.821887
Internal energy at 298.15 K (Hartree): -421.81344
Enthalpy at 298.15 K (Hartree): -421.812495
Free energy at 298.15 K (Hartree): -421.856148
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1733.8958457691
Atomization energy at 298.15 K (kcal/mol): -1743.705066457
Atomization enthalpy at 298.15 K (kcal/mol): -1753.187354956
Atomization free energy at 298.15 K (kcal/mol): -1619.254971541