Molecule SMILES: c1c[nH]c(c(c1=O)N)N
Rotational constants A, B, C (GHz): 2.32782, 1.87419, 1.04382
Dipole moment mu (Debye): 6.0894
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1079.7194
Zero-point vibrational energy (Hartree): 0.127576
Internal energy at 0 K (Hartree): -434.126738
Internal energy at 298.15 K (Hartree): -434.118674
Enthalpy at 298.15 K (Hartree): -434.11773
Free energy at 298.15 K (Hartree): -434.158794
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1615.713310745
Atomization energy at 298.15 K (kcal/mol): -1624.873059618
Atomization enthalpy at 298.15 K (kcal/mol): -1633.762979621
Atomization free energy at 298.15 K (kcal/mol): -1505.705962973