Molecule SMILES: Cn1c(cnc1C=O)N
Rotational constants A, B, C (GHz): 3.43081, 1.26332, 0.93132
Dipole moment mu (Debye): 7.3121
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1193.6287
Zero-point vibrational energy (Hartree): 0.125127
Internal energy at 0 K (Hartree): -434.106984
Internal energy at 298.15 K (Hartree): -434.098348
Enthalpy at 298.15 K (Hartree): -434.097404
Free energy at 298.15 K (Hartree): -434.140304
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1603.317497959
Atomization energy at 298.15 K (kcal/mol): -1612.118311684
Atomization enthalpy at 298.15 K (kcal/mol): -1621.008231687
Atomization free energy at 298.15 K (kcal/mol): -1494.103321563