Molecule SMILES: NC(=O)C1C2NC1C2O
Rotational constants A, B, C (GHz): 3.29269, 1.22929, 0.99834
Dipole moment mu (Debye): 5.0744
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1167.743
Zero-point vibrational energy (Hartree): 0.136994
Internal energy at 0 K (Hartree): -455.098751
Internal energy at 298.15 K (Hartree): -455.090605
Enthalpy at 298.15 K (Hartree): -455.089661
Free energy at 298.15 K (Hartree): -455.132136
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1610.079534943
Atomization energy at 298.15 K (kcal/mol): -1620.076380822
Atomization enthalpy at 298.15 K (kcal/mol): -1629.55929683
Atomization free energy at 298.15 K (kcal/mol): -1494.272748993