Molecule SMILES: c1c(n(cn1)C=O)N
Rotational constants A, B, C (GHz): 3.43045, 2.07346, 1.29877
Dipole moment mu (Debye): 4.1482
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 861.083
Zero-point vibrational energy (Hartree): 0.09744
Internal energy at 0 K (Hartree): -394.82646
Internal energy at 298.15 K (Hartree): -394.819496
Enthalpy at 298.15 K (Hartree): -394.818552
Free energy at 298.15 K (Hartree): -394.857688
Heat capacity at 298.15 K (cal/mol K): 25.149
Atomization energy at 0 K (kcal/mol): -1331.476834105
Atomization energy at 298.15 K (kcal/mol): -1338.660557137
Atomization enthalpy at 298.15 K (kcal/mol): -1345.772116634
Atomization free energy at 298.15 K (kcal/mol): -1243.447989058