Molecule SMILES: Cc1cnc(=O)ccn1
Rotational constants A, B, C (GHz): 3.10929, 1.43379, 1.11038
Dipole moment mu (Debye): 3.8568
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1082.5131
Zero-point vibrational energy (Hartree): 0.112721
Internal energy at 0 K (Hartree): -416.838684
Internal energy at 298.15 K (Hartree): -416.830928
Enthalpy at 298.15 K (Hartree): -416.829984
Free energy at 298.15 K (Hartree): -416.871112
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1583.903624517
Atomization energy at 298.15 K (kcal/mol): -1592.368720927
Atomization enthalpy at 298.15 K (kcal/mol): -1600.665644925
Atomization free energy at 298.15 K (kcal/mol): -1481.123297898