Molecule SMILES: N=C1NC(=O)CNC=C1
Rotational constants A, B, C (GHz): 2.27612, 1.75813, 1.02954
Dipole moment mu (Debye): 5.269
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1103.3281
Zero-point vibrational energy (Hartree): 0.127955
Internal energy at 0 K (Hartree): -434.114004
Internal energy at 298.15 K (Hartree): -434.10627
Enthalpy at 298.15 K (Hartree): -434.105326
Free energy at 298.15 K (Hartree): -434.146466
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1607.722611139
Atomization energy at 298.15 K (kcal/mol): -1617.089437982
Atomization enthalpy at 298.15 K (kcal/mol): -1625.979357985
Atomization free energy at 298.15 K (kcal/mol): -1497.970032021