Molecule SMILES: OC12C3CC1(C3)CC2=O
Rotational constants A, B, C (GHz): 2.84394, 1.70924, 1.48059
Dipole moment mu (Debye): 3.6409
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 938.9946
Zero-point vibrational energy (Hartree): 0.134858
Internal energy at 0 K (Hartree): -421.719397
Internal energy at 298.15 K (Hartree): -421.711895
Enthalpy at 298.15 K (Hartree): -421.710951
Free energy at 298.15 K (Hartree): -421.750938
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1669.5824483591
Atomization energy at 298.15 K (kcal/mol): -1679.9846650521
Atomization enthalpy at 298.15 K (kcal/mol): -1689.46758106
Atomization free energy at 298.15 K (kcal/mol): -1553.2347496511