Molecule SMILES: c1c(c(c([nH]1)C=O)N)N
Rotational constants A, B, C (GHz): 3.38134, 1.2245, 0.90282
Dipole moment mu (Debye): 4.1474
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1220.1554
Zero-point vibrational energy (Hartree): 0.125991
Internal energy at 0 K (Hartree): -434.113388
Internal energy at 298.15 K (Hartree): -434.104666
Enthalpy at 298.15 K (Hartree): -434.103722
Free energy at 298.15 K (Hartree): -434.146538
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1607.336065595
Atomization energy at 298.15 K (kcal/mol): -1616.082913546
Atomization enthalpy at 298.15 K (kcal/mol): -1624.972833549
Atomization free energy at 298.15 K (kcal/mol): -1498.015212669