Molecule SMILES: c1c(c(c(o1)C=O)N)N
Rotational constants A, B, C (GHz): 3.41551, 1.2331, 0.90904
Dipole moment mu (Debye): 5.9603
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1200.6717
Zero-point vibrational energy (Hartree): 0.1134
Internal energy at 0 K (Hartree): -453.975323
Internal energy at 298.15 K (Hartree): -453.96692
Enthalpy at 298.15 K (Hartree): -453.965976
Free energy at 298.15 K (Hartree): -454.008216
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1532.9699740051
Atomization energy at 298.15 K (kcal/mol): -1541.028444583
Atomization enthalpy at 298.15 K (kcal/mol): -1549.325368581
Atomization free energy at 298.15 K (kcal/mol): -1430.225415399