Molecule SMILES: CCN(C)c1cnn[nH]1
Rotational constants A, B, C (GHz): 3.1508, 1.19906, 0.95433
Dipole moment mu (Debye): 6.0866
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1259.2399
Zero-point vibrational energy (Hartree): 0.159967
Internal energy at 0 K (Hartree): -415.376003
Internal energy at 298.15 K (Hartree): -415.366806
Enthalpy at 298.15 K (Hartree): -415.365862
Free energy at 298.15 K (Hartree): -415.410527
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1759.5157832211
Atomization energy at 298.15 K (kcal/mol): -1770.630222629
Atomization enthalpy at 298.15 K (kcal/mol): -1781.299130647
Atomization free energy at 298.15 K (kcal/mol): -1630.948601756