Molecule SMILES: N=C1OC(=O)CNC=C1
Rotational constants A, B, C (GHz): 2.30026, 1.83126, 1.09742
Dipole moment mu (Debye): 4.8823
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1048.6752
Zero-point vibrational energy (Hartree): 0.114047
Internal energy at 0 K (Hartree): -453.983364
Internal energy at 298.15 K (Hartree): -453.975495
Enthalpy at 298.15 K (Hartree): -453.974551
Free energy at 298.15 K (Hartree): -454.016154
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1538.015773874
Atomization energy at 298.15 K (kcal/mol): -1546.409334258
Atomization enthalpy at 298.15 K (kcal/mol): -1554.706258256
Atomization free energy at 298.15 K (kcal/mol): -1435.206581841