Molecule SMILES: CC12C3OC1(C)COC23
Rotational constants A, B, C (GHz): 2.13032, 2.0569, 1.59605
Dipole moment mu (Debye): 2.4793
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 963.3985
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -422.989073
Internal energy at 298.15 K (Hartree): -422.980979
Enthalpy at 298.15 K (Hartree): -422.980035
Free energy at 298.15 K (Hartree): -423.021136
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1838.4639455291
Atomization energy at 298.15 K (kcal/mol): -1850.271782382
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9406904
Atomization free energy at 298.15 K (kcal/mol): -1709.072844747