Molecule SMILES: CC(C)C12C3CC1OC23
Rotational constants A, B, C (GHz): 2.90465, 1.3854, 1.18318
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1150.9913
Zero-point vibrational energy (Hartree): 0.18202
Internal energy at 0 K (Hartree): -387.029206
Internal energy at 298.15 K (Hartree): -387.020649
Enthalpy at 298.15 K (Hartree): -387.019705
Free energy at 298.15 K (Hartree): -387.062498
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1999.9809970751
Atomization energy at 298.15 K (kcal/mol): -2013.2760302581
Atomization enthalpy at 298.15 K (kcal/mol): -2025.130930286
Atomization free energy at 298.15 K (kcal/mol): -1858.2461667541