Molecule SMILES: CC1CCC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.5129, 1.36685, 1.03335
Dipole moment mu (Debye): 1.5831
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1256.4301
Zero-point vibrational energy (Hartree): 0.206727
Internal energy at 0 K (Hartree): -388.29951
Internal energy at 298.15 K (Hartree): -388.290583
Enthalpy at 298.15 K (Hartree): -388.289639
Free energy at 298.15 K (Hartree): -388.332524
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -2169.2565698971
Atomization energy at 298.15 K (kcal/mol): -2184.0965302381
Atomization enthalpy at 298.15 K (kcal/mol): -2197.137422276
Atomization free energy at 298.15 K (kcal/mol): -2013.9763303021