Molecule SMILES: CC12CCOC1CC2=O
Rotational constants A, B, C (GHz): 2.35211, 1.62579, 1.42016
Dipole moment mu (Debye): 1.6296
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1027.3706
Zero-point vibrational energy (Hartree): 0.159031
Internal energy at 0 K (Hartree): -423.046062
Internal energy at 298.15 K (Hartree): -423.03777
Enthalpy at 298.15 K (Hartree): -423.036826
Free energy at 298.15 K (Hartree): -423.079016
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1874.2250559301
Atomization energy at 298.15 K (kcal/mol): -1885.9086460011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.5775540191
Atomization free energy at 298.15 K (kcal/mol): -1745.3930656671