Molecule SMILES: c1(nnn(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.61839, 1.16372, 0.93019
Dipole moment mu (Debye): 1.8841
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1155.6725
Zero-point vibrational energy (Hartree): 0.090593
Internal energy at 0 K (Hartree): -482.265758
Internal energy at 298.15 K (Hartree): -482.257712
Enthalpy at 298.15 K (Hartree): -482.256767
Free energy at 298.15 K (Hartree): -482.298806
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1257.137097893
Atomization energy at 298.15 K (kcal/mol): -1263.640601169
Atomization enthalpy at 298.15 K (kcal/mol): -1270.750905648
Atomization free energy at 298.15 K (kcal/mol): -1166.88436095