Molecule SMILES: c1(=O)c(nonc1N)N
Rotational constants A, B, C (GHz): 2.5174, 1.87219, 1.07554
Dipole moment mu (Debye): 2.3381
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1013.8889
Zero-point vibrational energy (Hartree): 0.089334
Internal energy at 0 K (Hartree): -486.022228
Internal energy at 298.15 K (Hartree): -486.014447
Enthalpy at 298.15 K (Hartree): -486.013503
Free energy at 298.15 K (Hartree): -486.054152
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1265.194940962
Atomization energy at 298.15 K (kcal/mol): -1271.865361632
Atomization enthalpy at 298.15 K (kcal/mol): -1278.97629362
Atomization free energy at 298.15 K (kcal/mol): -1174.597074069