Molecule SMILES: Cc1nc(=O)ccn1C
Rotational constants A, B, C (GHz): 3.10664, 1.42332, 0.98818
Dipole moment mu (Debye): 7.9132
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1165.4927
Zero-point vibrational energy (Hartree): 0.136901
Internal energy at 0 K (Hartree): -418.070546
Internal energy at 298.15 K (Hartree): -418.06211
Enthalpy at 298.15 K (Hartree): -418.061165
Free energy at 298.15 K (Hartree): -418.103969
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1729.056496361
Atomization energy at 298.15 K (kcal/mol): -1738.8719921391
Atomization enthalpy at 298.15 K (kcal/mol): -1748.354280638
Atomization free energy at 298.15 K (kcal/mol): -1613.529579425