Molecule SMILES: c1cnccc1CC=O
Rotational constants A, B, C (GHz): 4.282, 0.95895, 0.85476
Dipole moment mu (Debye): 1.8816
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1314.8839
Zero-point vibrational energy (Hartree): 0.125596
Internal energy at 0 K (Hartree): -400.816315
Internal energy at 298.15 K (Hartree): -400.808514
Enthalpy at 298.15 K (Hartree): -400.80757
Free energy at 298.15 K (Hartree): -400.85053
Heat capacity at 298.15 K (cal/mol K): 28.016
Atomization energy at 0 K (kcal/mol): -1718.47104704
Atomization energy at 298.15 K (kcal/mol): -1727.7970857981
Atomization enthalpy at 298.15 K (kcal/mol): -1736.687005801
Atomization free energy at 298.15 K (kcal/mol): -1610.434705037