Molecule SMILES: Cc1c(noc1NC)N
Rotational constants A, B, C (GHz): 3.14792, 1.24118, 0.90289
Dipole moment mu (Debye): 3.7348
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1283.8177
Zero-point vibrational energy (Hartree): 0.147577
Internal energy at 0 K (Hartree): -435.266006
Internal energy at 298.15 K (Hartree): -435.256341
Enthalpy at 298.15 K (Hartree): -435.255397
Free energy at 298.15 K (Hartree): -435.300565
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1702.762614243
Atomization energy at 298.15 K (kcal/mol): -1712.6948266951
Atomization enthalpy at 298.15 K (kcal/mol): -1722.770738708
Atomization free energy at 298.15 K (kcal/mol): -1580.9549597261