Molecule SMILES: Cn1ccc(c1CO)N
Rotational constants A, B, C (GHz): 2.08826, 1.6667, 0.98924
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1203.5429
Zero-point vibrational energy (Hartree): 0.159907
Internal energy at 0 K (Hartree): -419.229853
Internal energy at 298.15 K (Hartree): -419.220241
Enthalpy at 298.15 K (Hartree): -419.219296
Free energy at 298.15 K (Hartree): -419.264156
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1828.68045271
Atomization energy at 298.15 K (kcal/mol): -1839.535103392
Atomization enthalpy at 298.15 K (kcal/mol): -1850.203383901
Atomization free energy at 298.15 K (kcal/mol): -1700.334781922