Molecule SMILES: CC12C3OC1C(C)(C)C23
Rotational constants A, B, C (GHz): 2.63289, 1.67701, 1.29329
Dipole moment mu (Debye): 1.8599
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1079.9921
Zero-point vibrational energy (Hartree): 0.180923
Internal energy at 0 K (Hartree): -387.035766
Internal energy at 298.15 K (Hartree): -387.026996
Enthalpy at 298.15 K (Hartree): -387.026052
Free energy at 298.15 K (Hartree): -387.068333
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -2004.0974561151
Atomization energy at 298.15 K (kcal/mol): -2017.258829881
Atomization enthalpy at 298.15 K (kcal/mol): -2029.113729909
Atomization free energy at 298.15 K (kcal/mol): -1861.907681769