Molecule SMILES: N=C1CN=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.43086, 1.7494, 1.06929
Dipole moment mu (Debye): 1.7098
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1057.4642
Zero-point vibrational energy (Hartree): 0.116281
Internal energy at 0 K (Hartree): -450.180015
Internal energy at 298.15 K (Hartree): -450.172571
Enthalpy at 298.15 K (Hartree): -450.171627
Free energy at 298.15 K (Hartree): -450.212284
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1500.540936394
Atomization energy at 298.15 K (kcal/mol): -1509.200560594
Atomization enthalpy at 298.15 K (kcal/mol): -1517.497484592
Atomization free energy at 298.15 K (kcal/mol): -1397.044622006