Molecule SMILES: CC(O)C1CC2CCC12
Rotational constants A, B, C (GHz): 3.01409, 1.15549, 0.97585
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1318.4359
Zero-point vibrational energy (Hartree): 0.20583
Internal energy at 0 K (Hartree): -388.264441
Internal energy at 298.15 K (Hartree): -388.255134
Enthalpy at 298.15 K (Hartree): -388.25419
Free energy at 298.15 K (Hartree): -388.298995
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -2147.250456776
Atomization energy at 298.15 K (kcal/mol): -2161.851963697
Atomization enthalpy at 298.15 K (kcal/mol): -2174.892855735
Atomization free energy at 298.15 K (kcal/mol): -1992.936581041