Molecule SMILES: CC12C3CC1(C)COC23
Rotational constants A, B, C (GHz): 2.0769, 1.98892, 1.57781
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1005.2368
Zero-point vibrational energy (Hartree): 0.182925
Internal energy at 0 K (Hartree): -387.072655
Internal energy at 298.15 K (Hartree): -387.064394
Enthalpy at 298.15 K (Hartree): -387.06345
Free energy at 298.15 K (Hartree): -387.104749
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -2027.2456356161
Atomization energy at 298.15 K (kcal/mol): -2040.7264114631
Atomization enthalpy at 298.15 K (kcal/mol): -2052.581311491
Atomization free energy at 298.15 K (kcal/mol): -1884.7590495131