Molecule SMILES: CCC1CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.64428, 1.22626, 1.08822
Dipole moment mu (Debye): 1.2815
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1268.6192
Zero-point vibrational energy (Hartree): 0.207202
Internal energy at 0 K (Hartree): -388.292569
Internal energy at 298.15 K (Hartree): -388.28349
Enthalpy at 298.15 K (Hartree): -388.282546
Free energy at 298.15 K (Hartree): -388.326101
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -2164.9010299281
Atomization energy at 298.15 K (kcal/mol): -2179.6456089011
Atomization enthalpy at 298.15 K (kcal/mol): -2192.686500939
Atomization free energy at 298.15 K (kcal/mol): -2009.9458399951