Molecule SMILES: Cc1ccnccc1=O
Rotational constants A, B, C (GHz): 2.74673, 1.61291, 1.02246
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1112.7267
Zero-point vibrational energy (Hartree): 0.125595
Internal energy at 0 K (Hartree): -400.790857
Internal energy at 298.15 K (Hartree): -400.783056
Enthalpy at 298.15 K (Hartree): -400.782112
Free energy at 298.15 K (Hartree): -400.823653
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1702.4959229181
Atomization energy at 298.15 K (kcal/mol): -1711.821961676
Atomization enthalpy at 298.15 K (kcal/mol): -1720.711881679
Atomization free energy at 298.15 K (kcal/mol): -1593.569145644