Molecule SMILES: C1CC11CCC2OC12
Rotational constants A, B, C (GHz): 3.89233, 1.91822, 1.60879
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 855.7473
Zero-point vibrational energy (Hartree): 0.15547
Internal energy at 0 K (Hartree): -347.78719
Internal energy at 298.15 K (Hartree): -347.780484
Enthalpy at 298.15 K (Hartree): -347.779539
Free energy at 298.15 K (Hartree): -347.817803
Heat capacity at 298.15 K (cal/mol K): 27.083
Atomization energy at 0 K (kcal/mol): -1752.3044497931
Atomization energy at 298.15 K (kcal/mol): -1764.0947163941
Atomization enthalpy at 298.15 K (kcal/mol): -1774.170628407
Atomization free energy at 298.15 K (kcal/mol): -1631.3866030381