Molecule SMILES: CC(=O)n1ccnn1
Rotational constants A, B, C (GHz): 5.00405, 1.744, 1.30361
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 869.3625
Zero-point vibrational energy (Hartree): 0.095934
Internal energy at 0 K (Hartree): -394.80756
Internal energy at 298.15 K (Hartree): -394.800634
Enthalpy at 298.15 K (Hartree): -394.799689
Free energy at 298.15 K (Hartree): -394.839182
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1319.6169140051
Atomization energy at 298.15 K (kcal/mol): -1326.824482379
Atomization enthalpy at 298.15 K (kcal/mol): -1333.935414367
Atomization free energy at 298.15 K (kcal/mol): -1231.835307504