Molecule SMILES: Cn1c(cc(n1)N)O
Rotational constants A, B, C (GHz): 3.96724, 1.76223, 1.23184
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 939.6351
Zero-point vibrational energy (Hartree): 0.11979
Internal energy at 0 K (Hartree): -395.998216
Internal energy at 298.15 K (Hartree): -395.990033
Enthalpy at 298.15 K (Hartree): -395.989089
Free energy at 298.15 K (Hartree): -396.031067
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1438.912649995
Atomization energy at 298.15 K (kcal/mol): -1447.108545044
Atomization enthalpy at 298.15 K (kcal/mol): -1455.406096551
Atomization free energy at 298.15 K (kcal/mol): -1338.531290283