Molecule SMILES: CC12COCC3C1OC23
Rotational constants A, B, C (GHz): 2.72693, 1.91903, 1.32826
Dipole moment mu (Debye): 0.9953
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 981.8984
Zero-point vibrational energy (Hartree): 0.160333
Internal energy at 0 K (Hartree): -422.961188
Internal energy at 298.15 K (Hartree): -422.953912
Enthalpy at 298.15 K (Hartree): -422.952968
Free energy at 298.15 K (Hartree): -422.992448
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1820.9658570641
Atomization energy at 298.15 K (kcal/mol): -1833.286996279
Atomization enthalpy at 298.15 K (kcal/mol): -1843.955904297
Atomization free energy at 298.15 K (kcal/mol): -1691.0708665551