Molecule SMILES: Cn1ccc(c1C#N)N
Rotational constants A, B, C (GHz): 2.04086, 1.93967, 1.00179
Dipole moment mu (Debye): 4.3231
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1130.6978
Zero-point vibrational energy (Hartree): 0.125838
Internal energy at 0 K (Hartree): -396.983314
Internal energy at 298.15 K (Hartree): -396.974491
Enthalpy at 298.15 K (Hartree): -396.973547
Free energy at 298.15 K (Hartree): -397.017456
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1662.389312692
Atomization energy at 298.15 K (kcal/mol): -1671.073409743
Atomization enthalpy at 298.15 K (kcal/mol): -1679.963329746
Atomization free energy at 298.15 K (kcal/mol): -1553.946972366