Molecule SMILES: CC1C2OC(C)C12C=O
Rotational constants A, B, C (GHz): 2.18151, 1.47206, 1.21467
Dipole moment mu (Debye): 2.52
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1136.2957
Zero-point vibrational energy (Hartree): 0.157105
Internal energy at 0 K (Hartree): -423.002615
Internal energy at 298.15 K (Hartree): -422.993531
Enthalpy at 298.15 K (Hartree): -422.992587
Free energy at 298.15 K (Hartree): -423.036212
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1846.9616724071
Atomization energy at 298.15 K (kcal/mol): -1858.1482753501
Atomization enthalpy at 298.15 K (kcal/mol): -1868.817183368
Atomization free energy at 298.15 K (kcal/mol): -1718.533170431