Molecule SMILES: O=C1OCC2CNC=C12
Rotational constants A, B, C (GHz): 3.21048, 1.55314, 1.09276
Dipole moment mu (Debye): 6.0796
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1048.4023
Zero-point vibrational energy (Hartree): 0.127745
Internal energy at 0 K (Hartree): -437.926596
Internal energy at 298.15 K (Hartree): -437.919628
Enthalpy at 298.15 K (Hartree): -437.918684
Free energy at 298.15 K (Hartree): -437.958109
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1650.9975143061
Atomization energy at 298.15 K (kcal/mol): -1660.845640552
Atomization enthalpy at 298.15 K (kcal/mol): -1669.735560555
Atomization free energy at 298.15 K (kcal/mol): -1541.009619313