Molecule SMILES: Cc1ccc(n1C)NC
Rotational constants A, B, C (GHz): 2.96222, 1.2703, 0.96024
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1296.3766
Zero-point vibrational energy (Hartree): 0.182798
Internal energy at 0 K (Hartree): -383.302717
Internal energy at 298.15 K (Hartree): -383.292789
Enthalpy at 298.15 K (Hartree): -383.291845
Free energy at 298.15 K (Hartree): -383.337646
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2010.736501335
Atomization energy at 298.15 K (kcal/mol): -2023.1705921701
Atomization enthalpy at 298.15 K (kcal/mol): -2035.025492198
Atomization free energy at 298.15 K (kcal/mol): -1869.668713081