Molecule SMILES: Cc1ccn(n1)C
Rotational constants A, B, C (GHz): 6.53296, 2.13953, 1.64483
Dipole moment mu (Debye): 1.9656
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 764.3023
Zero-point vibrational energy (Hartree): 0.126086
Internal energy at 0 K (Hartree): -304.72964
Internal energy at 298.15 K (Hartree): -304.72244
Enthalpy at 298.15 K (Hartree): -304.721496
Free energy at 298.15 K (Hartree): -304.761946
Heat capacity at 298.15 K (cal/mol K): 24.889
Atomization energy at 0 K (kcal/mol): -1459.506867866
Atomization energy at 298.15 K (kcal/mol): -1468.320231771
Atomization enthalpy at 298.15 K (kcal/mol): -1476.618410787
Atomization free energy at 298.15 K (kcal/mol): -1361.789283859