Molecule SMILES: Cn1cccc(c1=O)N
Rotational constants A, B, C (GHz): 2.42072, 1.86673, 1.06183
Dipole moment mu (Debye): 2.527
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1093.1
Zero-point vibrational energy (Hartree): 0.138105
Internal energy at 0 K (Hartree): -418.084781
Internal energy at 298.15 K (Hartree): -418.076549
Enthalpy at 298.15 K (Hartree): -418.075605
Free energy at 298.15 K (Hartree): -418.117492
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1737.9890869761
Atomization energy at 298.15 K (kcal/mol): -1747.9325945901
Atomization enthalpy at 298.15 K (kcal/mol): -1757.415510598
Atomization free energy at 298.15 K (kcal/mol): -1622.0153836321