Molecule SMILES: CCC1CC2(O)C(C)C12
Rotational constants A, B, C (GHz): 2.6255, 1.13445, 0.94445
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1374.4275
Zero-point vibrational energy (Hartree): 0.20458
Internal energy at 0 K (Hartree): -388.263144
Internal energy at 298.15 K (Hartree): -388.253226
Enthalpy at 298.15 K (Hartree): -388.252282
Free energy at 298.15 K (Hartree): -388.297486
Heat capacity at 298.15 K (cal/mol K): 37.929
Atomization energy at 0 K (kcal/mol): -2146.4365776031
Atomization energy at 298.15 K (kcal/mol): -2160.6546765251
Atomization enthalpy at 298.15 K (kcal/mol): -2173.695568563
Atomization free energy at 298.15 K (kcal/mol): -1991.9896699601