Molecule SMILES: CN(C)c1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 4.03511, 1.05175, 0.84873
Dipole moment mu (Debye): 3.3203
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1361.4851
Zero-point vibrational energy (Hartree): 0.160259
Internal energy at 0 K (Hartree): -415.395039
Internal energy at 298.15 K (Hartree): -415.385295
Enthalpy at 298.15 K (Hartree): -415.38435
Free energy at 298.15 K (Hartree): -415.42979
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -1771.461044545
Atomization energy at 298.15 K (kcal/mol): -1782.23223653
Atomization enthalpy at 298.15 K (kcal/mol): -1792.900517039
Atomization free energy at 298.15 K (kcal/mol): -1643.0363076231