Molecule SMILES: CNc1c[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 5.04009, 0.91548, 0.78159
Dipole moment mu (Debye): 5.7421
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1408.574
Zero-point vibrational energy (Hartree): 0.125128
Internal energy at 0 K (Hartree): -434.108739
Internal energy at 298.15 K (Hartree): -434.100229
Enthalpy at 298.15 K (Hartree): -434.099285
Free energy at 298.15 K (Hartree): -434.142174
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1604.418776254
Atomization energy at 298.15 K (kcal/mol): -1613.2986561131
Atomization enthalpy at 298.15 K (kcal/mol): -1622.188576116
Atomization free energy at 298.15 K (kcal/mol): -1495.276763393