Molecule SMILES: C1C2COCC3CC3C12
Rotational constants A, B, C (GHz): 2.33051, 1.9284, 1.28908
Dipole moment mu (Debye): 1.2423
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1046.8896
Zero-point vibrational energy (Hartree): 0.18576
Internal energy at 0 K (Hartree): -387.060274
Internal energy at 298.15 K (Hartree): -387.052747
Enthalpy at 298.15 K (Hartree): -387.051803
Free energy at 298.15 K (Hartree): -387.092309
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -2019.476446687
Atomization energy at 298.15 K (kcal/mol): -2033.41781414
Atomization enthalpy at 298.15 K (kcal/mol): -2045.272714168
Atomization free energy at 298.15 K (kcal/mol): -1876.952837553