Molecule SMILES: C1C2CCC3OC2C13
Rotational constants A, B, C (GHz): 3.00077, 2.89365, 2.32359
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 711.5188
Zero-point vibrational energy (Hartree): 0.157883
Internal energy at 0 K (Hartree): -347.780267
Internal energy at 298.15 K (Hartree): -347.774659
Enthalpy at 298.15 K (Hartree): -347.773715
Free energy at 298.15 K (Hartree): -347.809521
Heat capacity at 298.15 K (cal/mol K): 24.299
Atomization energy at 0 K (kcal/mol): -1747.960204986
Atomization energy at 298.15 K (kcal/mol): -1760.4394764691
Atomization enthalpy at 298.15 K (kcal/mol): -1770.516015991
Atomization free energy at 298.15 K (kcal/mol): -1626.1895735001