Molecule SMILES: CCC12N(C)C3C1NC23
Rotational constants A, B, C (GHz): 2.22128, 1.77607, 1.2244
Dipole moment mu (Debye): 1.112
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1115.1921
Zero-point vibrational energy (Hartree): 0.182185
Internal energy at 0 K (Hartree): -383.155737
Internal energy at 298.15 K (Hartree): -383.147129
Enthalpy at 298.15 K (Hartree): -383.146185
Free energy at 298.15 K (Hartree): -383.188801
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1918.505228515
Atomization energy at 298.15 K (kcal/mol): -1931.7676312301
Atomization enthalpy at 298.15 K (kcal/mol): -1943.622531258
Atomization free energy at 298.15 K (kcal/mol): -1776.267135976