Molecule SMILES: C1CC1C1OC2CCC12
Rotational constants A, B, C (GHz): 3.26478, 1.30305, 1.21771
Dipole moment mu (Debye): 1.5974
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1135.5063
Zero-point vibrational energy (Hartree): 0.183762
Internal energy at 0 K (Hartree): -387.041942
Internal energy at 298.15 K (Hartree): -387.033957
Enthalpy at 298.15 K (Hartree): -387.033013
Free energy at 298.15 K (Hartree): -387.074802
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -2007.9729516991
Atomization energy at 298.15 K (kcal/mol): -2021.62692003
Atomization enthalpy at 298.15 K (kcal/mol): -2033.481820058
Atomization free energy at 298.15 K (kcal/mol): -1865.96703749