Molecule SMILES: CC1C2C(OC12C)C=O
Rotational constants A, B, C (GHz): 2.69171, 1.22704, 0.99824
Dipole moment mu (Debye): 3.1144
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1249.4094
Zero-point vibrational energy (Hartree): 0.156293
Internal energy at 0 K (Hartree): -422.999754
Internal energy at 298.15 K (Hartree): -422.990447
Enthalpy at 298.15 K (Hartree): -422.989503
Free energy at 298.15 K (Hartree): -423.034126
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1845.1663691581
Atomization energy at 298.15 K (kcal/mol): -1856.2130375941
Atomization enthalpy at 298.15 K (kcal/mol): -1866.8819456121
Atomization free energy at 298.15 K (kcal/mol): -1717.224186657