Molecule SMILES: CCN(C)c1c[nH]cn1
Rotational constants A, B, C (GHz): 3.1037, 1.21709, 0.95404
Dipole moment mu (Debye): 2.6709
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1276.918
Zero-point vibrational energy (Hartree): 0.171963
Internal energy at 0 K (Hartree): -399.358897
Internal energy at 298.15 K (Hartree): -399.349545
Enthalpy at 298.15 K (Hartree): -399.3486
Free energy at 298.15 K (Hartree): -399.393319
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1897.385785611
Atomization energy at 298.15 K (kcal/mol): -1909.292141377
Atomization enthalpy at 298.15 K (kcal/mol): -1920.553417891
Atomization free energy at 298.15 K (kcal/mol): -1762.3772242611