Molecule SMILES: CC1CCC2(O)CC12O
Rotational constants A, B, C (GHz): 2.41205, 1.60556, 1.18477
Dipole moment mu (Debye): 2.2416
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1121.168
Zero-point vibrational energy (Hartree): 0.181893
Internal energy at 0 K (Hartree): -424.227896
Internal energy at 298.15 K (Hartree): -424.218823
Enthalpy at 298.15 K (Hartree): -424.217879
Free energy at 298.15 K (Hartree): -424.260741
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1987.9849075221
Atomization energy at 298.15 K (kcal/mol): -2000.9555185521
Atomization enthalpy at 298.15 K (kcal/mol): -2012.81041858
Atomization free energy at 298.15 K (kcal/mol): -1845.7135570061