Molecule SMILES: N=C1NCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.37614, 1.68696, 1.02687
Dipole moment mu (Debye): 3.5089
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1102.789
Zero-point vibrational energy (Hartree): 0.127462
Internal energy at 0 K (Hartree): -471.250339
Internal energy at 298.15 K (Hartree): -471.242429
Enthalpy at 298.15 K (Hartree): -471.241485
Free energy at 298.15 K (Hartree): -471.283579
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1556.598197891
Atomization energy at 298.15 K (kcal/mol): -1565.853955641
Atomization enthalpy at 298.15 K (kcal/mol): -1574.743875644
Atomization free energy at 298.15 K (kcal/mol): -1447.077797103