Molecule SMILES: Cn1ccc(cc1=O)N
Rotational constants A, B, C (GHz): 3.31273, 1.34977, 0.96539
Dipole moment mu (Debye): 4.6681
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1183.0054
Zero-point vibrational energy (Hartree): 0.137863
Internal energy at 0 K (Hartree): -418.085317
Internal energy at 298.15 K (Hartree): -418.076974
Enthalpy at 298.15 K (Hartree): -418.076029
Free energy at 298.15 K (Hartree): -418.118131
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1738.3254318
Atomization energy at 298.15 K (kcal/mol): -1748.199285915
Atomization enthalpy at 298.15 K (kcal/mol): -1757.681574414
Atomization free energy at 298.15 K (kcal/mol): -1622.416361883