Molecule SMILES: O=C1OC2CNC1CO2
Rotational constants A, B, C (GHz): 2.63909, 1.7615, 1.73469
Dipole moment mu (Debye): 4.4043
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 879.041
Zero-point vibrational energy (Hartree): 0.127844
Internal energy at 0 K (Hartree): -475.051492
Internal energy at 298.15 K (Hartree): -475.044789
Enthalpy at 298.15 K (Hartree): -475.043844
Free energy at 298.15 K (Hartree): -475.082623
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1592.695025607
Atomization energy at 298.15 K (kcal/mol): -1602.7088142291
Atomization enthalpy at 298.15 K (kcal/mol): -1611.598106723
Atomization free energy at 298.15 K (kcal/mol): -1482.2113985041