Molecule SMILES: CN(C)c1ncnnn1
Rotational constants A, B, C (GHz): 3.81426, 1.31913, 0.99239
Dipole moment mu (Debye): 4.8598
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1151.0386
Zero-point vibrational energy (Hartree): 0.124747
Internal energy at 0 K (Hartree): -430.232639
Internal energy at 298.15 K (Hartree): -430.224086
Enthalpy at 298.15 K (Hartree): -430.223142
Free energy at 298.15 K (Hartree): -430.266596
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1521.292031515
Atomization energy at 298.15 K (kcal/mol): -1530.144300978
Atomization enthalpy at 298.15 K (kcal/mol): -1539.034220981
Atomization free energy at 298.15 K (kcal/mol): -1412.117388186