Molecule SMILES: CC1(CO)C2CC1CC2
Rotational constants A, B, C (GHz): 2.4939, 1.52962, 1.25996
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1125.2289
Zero-point vibrational energy (Hartree): 0.207733
Internal energy at 0 K (Hartree): -388.27443
Internal energy at 298.15 K (Hartree): -388.265793
Enthalpy at 298.15 K (Hartree): -388.264849
Free energy at 298.15 K (Hartree): -388.307212
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -2153.518644177
Atomization energy at 298.15 K (kcal/mol): -2168.540582128
Atomization enthalpy at 298.15 K (kcal/mol): -2181.581474166
Atomization free energy at 298.15 K (kcal/mol): -1998.092822494