Molecule SMILES: CC1CC23COC2CC13
Rotational constants A, B, C (GHz): 3.35472, 1.42572, 1.20087
Dipole moment mu (Debye): 1.9903
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1105.107
Zero-point vibrational energy (Hartree): 0.183377
Internal energy at 0 K (Hartree): -387.039652
Internal energy at 298.15 K (Hartree): -387.031722
Enthalpy at 298.15 K (Hartree): -387.030778
Free energy at 298.15 K (Hartree): -387.071998
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -2006.535956089
Atomization energy at 298.15 K (kcal/mol): -2020.2244374151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.079337443
Atomization free energy at 298.15 K (kcal/mol): -1864.2075022541