Molecule SMILES: CN(C)c1ccno1
Rotational constants A, B, C (GHz): 4.67149, 1.64209, 1.23973
Dipole moment mu (Debye): 4.0003
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 956.7585
Zero-point vibrational energy (Hartree): 0.130731
Internal energy at 0 K (Hartree): -379.909227
Internal energy at 298.15 K (Hartree): -379.901318
Enthalpy at 298.15 K (Hartree): -379.900374
Free energy at 298.15 K (Hartree): -379.941773
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1531.675422938
Atomization energy at 298.15 K (kcal/mol): -1540.9324357061
Atomization enthalpy at 298.15 K (kcal/mol): -1549.822983218
Atomization free energy at 298.15 K (kcal/mol): -1424.7252990141