Molecule SMILES: CCN(C)c1c[nH]nc1
Rotational constants A, B, C (GHz): 3.05449, 1.18518, 0.95982
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1280.3644
Zero-point vibrational energy (Hartree): 0.17225
Internal energy at 0 K (Hartree): -399.335
Internal energy at 298.15 K (Hartree): -399.325792
Enthalpy at 298.15 K (Hartree): -399.324847
Free energy at 298.15 K (Hartree): -399.369402
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1882.390203038
Atomization energy at 298.15 K (kcal/mol): -1894.3869201
Atomization enthalpy at 298.15 K (kcal/mol): -1905.648196614
Atomization free energy at 298.15 K (kcal/mol): -1747.369091508