Molecule SMILES: CC(O)C1OC2CNC12
Rotational constants A, B, C (GHz): 3.08731, 1.23059, 1.06337
Dipole moment mu (Debye): 2.0447
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1206.7016
Zero-point vibrational energy (Hartree): 0.170714
Internal energy at 0 K (Hartree): -440.230555
Internal energy at 298.15 K (Hartree): -440.22176
Enthalpy at 298.15 K (Hartree): -440.220816
Free energy at 298.15 K (Hartree): -440.264109
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1841.0492826091
Atomization energy at 298.15 K (kcal/mol): -1853.305160888
Atomization enthalpy at 298.15 K (kcal/mol): -1864.567064911
Atomization free energy at 298.15 K (kcal/mol): -1705.600209941