Molecule SMILES: O=C1OCCC2CNC12
Rotational constants A, B, C (GHz): 2.44214, 1.8383, 1.15642
Dipole moment mu (Debye): 4.7813
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1049.7408
Zero-point vibrational energy (Hartree): 0.15062
Internal energy at 0 K (Hartree): -439.098679
Internal energy at 298.15 K (Hartree): -439.09125
Enthalpy at 298.15 K (Hartree): -439.090306
Free energy at 298.15 K (Hartree): -439.130808
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1758.6385256391
Atomization energy at 298.15 K (kcal/mol): -1769.974475724
Atomization enthalpy at 298.15 K (kcal/mol): -1780.050387737
Atomization free energy at 298.15 K (kcal/mol): -1635.666214418