Molecule SMILES: CC1C(O)C2OCOC12
Rotational constants A, B, C (GHz): 2.29995, 1.85749, 1.45143
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 982.2319
Zero-point vibrational energy (Hartree): 0.160108
Internal energy at 0 K (Hartree): -460.147394
Internal energy at 298.15 K (Hartree): -460.139158
Enthalpy at 298.15 K (Hartree): -460.138213
Free energy at 298.15 K (Hartree): -460.180297
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1801.1359451551
Atomization energy at 298.15 K (kcal/mol): -1812.854048221
Atomization enthalpy at 298.15 K (kcal/mol): -1823.52232873
Atomization free energy at 298.15 K (kcal/mol): -1672.0159282611