Molecule SMILES: N=C1NC(=O)OCO1
Rotational constants A, B, C (GHz): 3.97849, 2.01609, 1.38041
Dipole moment mu (Debye): 3.1276
Isotropic polarizability alpha (Bohr^3): 53.33
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 811.5194
Zero-point vibrational energy (Hartree): 0.086401
Internal energy at 0 K (Hartree): -451.855858
Internal energy at 298.15 K (Hartree): -451.849586
Enthalpy at 298.15 K (Hartree): -451.848642
Free energy at 298.15 K (Hartree): -451.886598
Heat capacity at 298.15 K (cal/mol K): 23.03
Atomization energy at 0 K (kcal/mol): -1225.519429419
Atomization energy at 298.15 K (kcal/mol): -1232.248208426
Atomization enthalpy at 298.15 K (kcal/mol): -1238.766771918
Atomization free energy at 298.15 K (kcal/mol): -1143.665900441