Molecule SMILES: CC(O)C1(O)COC1=N
Rotational constants A, B, C (GHz): 2.15839, 1.44305, 1.42232
Dipole moment mu (Debye): 0.5532
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1065.1256
Zero-point vibrational energy (Hartree): 0.145754
Internal energy at 0 K (Hartree): -476.214559
Internal energy at 298.15 K (Hartree): -476.205098
Enthalpy at 298.15 K (Hartree): -476.204153
Free energy at 298.15 K (Hartree): -476.248645
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1694.6784157961
Atomization energy at 298.15 K (kcal/mol): -1704.738640084
Atomization enthalpy at 298.15 K (kcal/mol): -1714.813924588
Atomization free energy at 298.15 K (kcal/mol): -1572.6781160161