Molecule SMILES: C1CC11CC2CCC1O2
Rotational constants A, B, C (GHz): 3.10296, 1.51883, 1.41645
Dipole moment mu (Debye): 1.4029
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1032.7167
Zero-point vibrational energy (Hartree): 0.185946
Internal energy at 0 K (Hartree): -387.094455
Internal energy at 298.15 K (Hartree): -387.08723
Enthalpy at 298.15 K (Hartree): -387.086286
Free energy at 298.15 K (Hartree): -387.125918
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -2040.925331816
Atomization energy at 298.15 K (kcal/mol): -2055.0562069871
Atomization enthalpy at 298.15 K (kcal/mol): -2066.911107015
Atomization free energy at 298.15 K (kcal/mol): -1898.0427875341