Molecule SMILES: CNc1ccoc1NC
Rotational constants A, B, C (GHz): 2.30776, 1.38302, 0.91874
Dipole moment mu (Debye): 0.9248
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1305.5155
Zero-point vibrational energy (Hartree): 0.1599
Internal energy at 0 K (Hartree): -419.213512
Internal energy at 298.15 K (Hartree): -419.204119
Enthalpy at 298.15 K (Hartree): -419.203175
Free energy at 298.15 K (Hartree): -419.24834
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1818.426328141
Atomization energy at 298.15 K (kcal/mol): -1829.418403294
Atomization enthalpy at 298.15 K (kcal/mol): -1840.087311312
Atomization free energy at 298.15 K (kcal/mol): -1690.410099578