Molecule SMILES: Cn1c(ccn1)N(C)C
Rotational constants A, B, C (GHz): 2.66504, 1.44503, 1.06493
Dipole moment mu (Debye): 2.9513
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1190.6485
Zero-point vibrational energy (Hartree): 0.171782
Internal energy at 0 K (Hartree): -399.336542
Internal energy at 298.15 K (Hartree): -399.327225
Enthalpy at 298.15 K (Hartree): -399.326281
Free energy at 298.15 K (Hartree): -399.37065
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1883.357821916
Atomization energy at 298.15 K (kcal/mol): -1895.2861404971
Atomization enthalpy at 298.15 K (kcal/mol): -1906.54804452
Atomization free energy at 298.15 K (kcal/mol): -1748.1522227401