Molecule SMILES: CC1N(C)C11CC2NC12
Rotational constants A, B, C (GHz): 2.97306, 1.29167, 1.15239
Dipole moment mu (Debye): 1.1631
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1181.4016
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -383.189245
Internal energy at 298.15 K (Hartree): -383.180273
Enthalpy at 298.15 K (Hartree): -383.179329
Free energy at 298.15 K (Hartree): -383.222588
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1939.5318000871
Atomization energy at 298.15 K (kcal/mol): -1952.5657895261
Atomization enthalpy at 298.15 K (kcal/mol): -1964.420689554
Atomization free energy at 298.15 K (kcal/mol): -1797.468782559