Molecule SMILES: c1cnc(cc1C=O)N
Rotational constants A, B, C (GHz): 3.90398, 1.13781, 0.88155
Dipole moment mu (Debye): 3.4546
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1229.07
Zero-point vibrational energy (Hartree): 0.114572
Internal energy at 0 K (Hartree): -416.886375
Internal energy at 298.15 K (Hartree): -416.878787
Enthalpy at 298.15 K (Hartree): -416.877843
Free energy at 298.15 K (Hartree): -416.918484
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1613.830156236
Atomization energy at 298.15 K (kcal/mol): -1622.400674158
Atomization enthalpy at 298.15 K (kcal/mol): -1630.697598156
Atomization free energy at 298.15 K (kcal/mol): -1510.849654246