Molecule SMILES: CN(C)c1ncccn1
Rotational constants A, B, C (GHz): 3.68191, 1.30749, 0.97669
Dipole moment mu (Debye): 0.1896
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1202.5121
Zero-point vibrational energy (Hartree): 0.149385
Internal energy at 0 K (Hartree): -398.189283
Internal energy at 298.15 K (Hartree): -398.180548
Enthalpy at 298.15 K (Hartree): -398.179604
Free energy at 298.15 K (Hartree): -398.223789
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1791.294093999
Atomization energy at 298.15 K (kcal/mol): -1801.81051733
Atomization enthalpy at 298.15 K (kcal/mol): -1811.886429343
Atomization free energy at 298.15 K (kcal/mol): -1669.709205177