Molecule SMILES: Cn1c(=O)nc(nn1)N
Rotational constants A, B, C (GHz): 3.39267, 1.50331, 1.04853
Dipole moment mu (Debye): 2.9174
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1064.5148
Zero-point vibrational energy (Hartree): 0.101718
Internal energy at 0 K (Hartree): -466.208297
Internal energy at 298.15 K (Hartree): -466.200157
Enthalpy at 298.15 K (Hartree): -466.199212
Free energy at 298.15 K (Hartree): -466.241122
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1369.683974588
Atomization energy at 298.15 K (kcal/mol): -1377.017672271
Atomization enthalpy at 298.15 K (kcal/mol): -1384.720972755
Atomization free energy at 298.15 K (kcal/mol): -1272.913929171