Molecule SMILES: c1(=O)[nH]nnn1C(=O)N
Rotational constants A, B, C (GHz): 2.95393, 1.65914, 1.06241
Dipole moment mu (Debye): 3.7107
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1005.4489
Zero-point vibrational energy (Hartree): 0.078145
Internal energy at 0 K (Hartree): -502.153698
Internal energy at 298.15 K (Hartree): -502.145835
Enthalpy at 298.15 K (Hartree): -502.144891
Free energy at 298.15 K (Hartree): -502.186855
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1199.089377848
Atomization energy at 298.15 K (kcal/mol): -1204.819162527
Atomization enthalpy at 298.15 K (kcal/mol): -1211.33709851
Atomization free energy at 298.15 K (kcal/mol): -1115.642603519