Molecule SMILES: CNc1ccc(o1)NC
Rotational constants A, B, C (GHz): 3.0001, 1.11798, 0.86468
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1374.7118
Zero-point vibrational energy (Hartree): 0.15952
Internal energy at 0 K (Hartree): -419.217972
Internal energy at 298.15 K (Hartree): -419.208456
Enthalpy at 298.15 K (Hartree): -419.207512
Free energy at 298.15 K (Hartree): -419.253171
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1821.225018281
Atomization energy at 298.15 K (kcal/mol): -1832.1399098271
Atomization enthalpy at 298.15 K (kcal/mol): -1842.808817845
Atomization free energy at 298.15 K (kcal/mol): -1693.4415955571