Molecule SMILES: Cc1cc[nH]c1NC
Rotational constants A, B, C (GHz): 3.01879, 1.90309, 1.2655
Dipole moment mu (Debye): 1.2419
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 993.2072
Zero-point vibrational energy (Hartree): 0.154836
Internal energy at 0 K (Hartree): -344.01517
Internal energy at 298.15 K (Hartree): -344.006619
Enthalpy at 298.15 K (Hartree): -344.005675
Free energy at 298.15 K (Hartree): -344.048498
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1734.488841774
Atomization energy at 298.15 K (kcal/mol): -1745.120726761
Atomization enthalpy at 298.15 K (kcal/mol): -1755.197266283
Atomization free energy at 298.15 K (kcal/mol): -1614.914491788