Molecule SMILES: CCN(C)c1ccno1
Rotational constants A, B, C (GHz): 3.06704, 1.24678, 0.9752
Dipole moment mu (Debye): 4.0185
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1247.29
Zero-point vibrational energy (Hartree): 0.159232
Internal energy at 0 K (Hartree): -419.199968
Internal energy at 298.15 K (Hartree): -419.190815
Enthalpy at 298.15 K (Hartree): -419.189871
Free energy at 298.15 K (Hartree): -419.234561
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1809.9273462451
Atomization energy at 298.15 K (kcal/mol): -1821.0700235581
Atomization enthalpy at 298.15 K (kcal/mol): -1831.738931576
Atomization free energy at 298.15 K (kcal/mol): -1681.763653067