Molecule SMILES: CC1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.33303, 1.51636, 1.29791
Dipole moment mu (Debye): 1.6558
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1058.8825
Zero-point vibrational energy (Hartree): 0.201857
Internal energy at 0 K (Hartree): -350.234151
Internal energy at 298.15 K (Hartree): -350.225739
Enthalpy at 298.15 K (Hartree): -350.224795
Free energy at 298.15 K (Hartree): -350.266382
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -2032.091260114
Atomization energy at 298.15 K (kcal/mol): -2046.365207337
Atomization enthalpy at 298.15 K (kcal/mol): -2058.813730879
Atomization free energy at 298.15 K (kcal/mol): -1885.4467993771