Molecule SMILES: Cn1ncc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.90293, 1.11334, 0.88506
Dipole moment mu (Debye): 1.0529
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1332.6124
Zero-point vibrational energy (Hartree): 0.159826
Internal energy at 0 K (Hartree): -415.385813
Internal energy at 298.15 K (Hartree): -415.376235
Enthalpy at 298.15 K (Hartree): -415.37529
Free energy at 298.15 K (Hartree): -415.421133
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1765.671646511
Atomization energy at 298.15 K (kcal/mol): -1776.54700499
Atomization enthalpy at 298.15 K (kcal/mol): -1787.215285499
Atomization free energy at 298.15 K (kcal/mol): -1637.60396221