Molecule SMILES: OC12CC1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.62414, 1.54673, 1.35378
Dipole moment mu (Debye): 2.2816
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1034.1582
Zero-point vibrational energy (Hartree): 0.158259
Internal energy at 0 K (Hartree): -422.964737
Internal energy at 298.15 K (Hartree): -422.956615
Enthalpy at 298.15 K (Hartree): -422.955671
Free energy at 298.15 K (Hartree): -422.996649
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1823.1928865051
Atomization energy at 298.15 K (kcal/mol): -1834.9831531061
Atomization enthalpy at 298.15 K (kcal/mol): -1845.652061124
Atomization free energy at 298.15 K (kcal/mol): -1693.707031864