Molecule SMILES: O=COC1OCC2NC12
Rotational constants A, B, C (GHz): 3.48271, 1.22675, 1.1175
Dipole moment mu (Debye): 6.4004
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1100.7958
Zero-point vibrational energy (Hartree): 0.125129
Internal energy at 0 K (Hartree): -475.014866
Internal energy at 298.15 K (Hartree): -475.007193
Enthalpy at 298.15 K (Hartree): -475.006249
Free energy at 298.15 K (Hartree): -475.047729
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1569.7118809731
Atomization energy at 298.15 K (kcal/mol): -1579.116985865
Atomization enthalpy at 298.15 K (kcal/mol): -1588.006905868
Atomization free energy at 298.15 K (kcal/mol): -1460.3150994581