Molecule SMILES: CN(C)c1nc[nH]n1
Rotational constants A, B, C (GHz): 4.69812, 1.6831, 1.26582
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 941.2143
Zero-point vibrational energy (Hartree): 0.132438
Internal energy at 0 K (Hartree): -376.121175
Internal energy at 298.15 K (Hartree): -376.113298
Enthalpy at 298.15 K (Hartree): -376.112354
Free energy at 298.15 K (Hartree): -376.153567
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1503.799590631
Atomization energy at 298.15 K (kcal/mol): -1513.076056178
Atomization enthalpy at 298.15 K (kcal/mol): -1521.96660369
Atomization free energy at 298.15 K (kcal/mol): -1396.392640155