Molecule SMILES: CC1(C)C2OCOC12C
Rotational constants A, B, C (GHz): 2.33196, 1.66807, 1.31072
Dipole moment mu (Debye): 1.2951
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1092.3168
Zero-point vibrational energy (Hartree): 0.180741
Internal energy at 0 K (Hartree): -424.215094
Internal energy at 298.15 K (Hartree): -424.205676
Enthalpy at 298.15 K (Hartree): -424.204732
Free energy at 298.15 K (Hartree): -424.248602
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1979.9515373041
Atomization energy at 298.15 K (kcal/mol): -1992.705657729
Atomization enthalpy at 298.15 K (kcal/mol): -2004.560557757
Atomization free energy at 298.15 K (kcal/mol): -1838.096225255