Molecule SMILES: CCC1CC2(O)CCC12
Rotational constants A, B, C (GHz): 2.98525, 1.11017, 0.95012
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1359.1504
Zero-point vibrational energy (Hartree): 0.205181
Internal energy at 0 K (Hartree): -388.270421
Internal energy at 298.15 K (Hartree): -388.260928
Enthalpy at 298.15 K (Hartree): -388.259984
Free energy at 298.15 K (Hartree): -388.304767
Heat capacity at 298.15 K (cal/mol K): 36.544
Atomization energy at 0 K (kcal/mol): -2151.002960596
Atomization energy at 298.15 K (kcal/mol): -2165.4877508431
Atomization enthalpy at 298.15 K (kcal/mol): -2178.528642881
Atomization free energy at 298.15 K (kcal/mol): -1996.5585629891