Molecule SMILES: CN(C)Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.33164, 0.91826, 0.89309
Dipole moment mu (Debye): 5.2831
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1375.2247
Zero-point vibrational energy (Hartree): 0.1606
Internal energy at 0 K (Hartree): -415.373392
Internal energy at 298.15 K (Hartree): -415.364603
Enthalpy at 298.15 K (Hartree): -415.363659
Free energy at 298.15 K (Hartree): -415.407467
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1757.8773572221
Atomization energy at 298.15 K (kcal/mol): -1769.247820302
Atomization enthalpy at 298.15 K (kcal/mol): -1779.91672832
Atomization free energy at 298.15 K (kcal/mol): -1629.028424216