Molecule SMILES: CC1C2(C)OCOC12C
Rotational constants A, B, C (GHz): 1.75442, 1.71767, 1.68482
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1072.741
Zero-point vibrational energy (Hartree): 0.180517
Internal energy at 0 K (Hartree): -424.221133
Internal energy at 298.15 K (Hartree): -424.211546
Enthalpy at 298.15 K (Hartree): -424.210602
Free energy at 298.15 K (Hartree): -424.254931
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1983.7410641551
Atomization energy at 298.15 K (kcal/mol): -1996.389135559
Atomization enthalpy at 298.15 K (kcal/mol): -2008.2440355871
Atomization free energy at 298.15 K (kcal/mol): -1842.067729716