Molecule SMILES: COC12C(O)C1N1CC21
Rotational constants A, B, C (GHz): 2.49048, 1.54798, 1.25462
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1069.7468
Zero-point vibrational energy (Hartree): 0.145933
Internal energy at 0 K (Hartree): -438.963464
Internal energy at 298.15 K (Hartree): -438.954923
Enthalpy at 298.15 K (Hartree): -438.953979
Free energy at 298.15 K (Hartree): -438.996582
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1673.7898962041
Atomization energy at 298.15 K (kcal/mol): -1684.428056281
Atomization enthalpy at 298.15 K (kcal/mol): -1694.503968294
Atomization free energy at 298.15 K (kcal/mol): -1551.438191384