Molecule SMILES: Cc1c(nno1)C(=N)N
Rotational constants A, B, C (GHz): 2.70085, 1.55598, 0.99426
Dipole moment mu (Debye): 2.4141
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1120.3065
Zero-point vibrational energy (Hartree): 0.112354
Internal energy at 0 K (Hartree): -450.127953
Internal energy at 298.15 K (Hartree): -450.119457
Enthalpy at 298.15 K (Hartree): -450.118513
Free energy at 298.15 K (Hartree): -450.161488
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1467.871562836
Atomization energy at 298.15 K (kcal/mol): -1475.871047568
Atomization enthalpy at 298.15 K (kcal/mol): -1484.167971566
Atomization free energy at 298.15 K (kcal/mol): -1365.169674842