Molecule SMILES: CC1CC2C3OC3CC12
Rotational constants A, B, C (GHz): 2.58913, 1.67221, 1.51572
Dipole moment mu (Debye): 1.7695
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1009.2862
Zero-point vibrational energy (Hartree): 0.184735
Internal energy at 0 K (Hartree): -387.078023
Internal energy at 298.15 K (Hartree): -387.070468
Enthalpy at 298.15 K (Hartree): -387.069523
Free energy at 298.15 K (Hartree): -387.109701
Heat capacity at 298.15 K (cal/mol K): 31.0
Atomization energy at 0 K (kcal/mol): -2030.614103928
Atomization energy at 298.15 K (kcal/mol): -2044.5379011291
Atomization enthalpy at 298.15 K (kcal/mol): -2056.392173648
Atomization free energy at 298.15 K (kcal/mol): -1887.866474081