Molecule SMILES: c1c(nn[nH]1)OC(=O)N
Rotational constants A, B, C (GHz): 5.2847, 1.05579, 0.88012
Dipole moment mu (Debye): 2.8623
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1202.4252
Zero-point vibrational energy (Hartree): 0.090601
Internal energy at 0 K (Hartree): -486.098305
Internal energy at 298.15 K (Hartree): -486.090527
Enthalpy at 298.15 K (Hartree): -486.089583
Free energy at 298.15 K (Hartree): -486.131553
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1312.933943155
Atomization energy at 298.15 K (kcal/mol): -1319.606246352
Atomization enthalpy at 298.15 K (kcal/mol): -1326.71717834
Atomization free energy at 298.15 K (kcal/mol): -1223.166898178