Molecule SMILES: CC1OCC1CC1CO1
Rotational constants A, B, C (GHz): 3.6023, 0.85915, 0.76589
Dipole moment mu (Debye): 1.6819
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1532.9313
Zero-point vibrational energy (Hartree): 0.181585
Internal energy at 0 K (Hartree): -424.184544
Internal energy at 298.15 K (Hartree): -424.175207
Enthalpy at 298.15 K (Hartree): -424.174263
Free energy at 298.15 K (Hartree): -424.219865
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1960.7811373541
Atomization energy at 298.15 K (kcal/mol): -1973.586086008
Atomization enthalpy at 298.15 K (kcal/mol): -1985.440986036
Atomization free energy at 298.15 K (kcal/mol): -1820.0634991221