Molecule SMILES: CN(C)Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 4.22584, 0.94073, 0.90741
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1382.0905
Zero-point vibrational energy (Hartree): 0.172555
Internal energy at 0 K (Hartree): -399.35646
Internal energy at 298.15 K (Hartree): -399.347535
Enthalpy at 298.15 K (Hartree): -399.346591
Free energy at 298.15 K (Hartree): -399.390484
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1895.856546178
Atomization energy at 298.15 K (kcal/mol): -1908.030848287
Atomization enthalpy at 298.15 K (kcal/mol): -1919.29275231
Atomization free energy at 298.15 K (kcal/mol): -1760.598236246