Molecule SMILES: CCC12NC3C1N(C)C23
Rotational constants A, B, C (GHz): 3.3085, 1.26617, 1.08696
Dipole moment mu (Debye): 1.16
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1217.47
Zero-point vibrational energy (Hartree): 0.182145
Internal energy at 0 K (Hartree): -383.155608
Internal energy at 298.15 K (Hartree): -383.147003
Enthalpy at 298.15 K (Hartree): -383.146059
Free energy at 298.15 K (Hartree): -383.18874
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1918.424279854
Atomization energy at 298.15 K (kcal/mol): -1931.688565096
Atomization enthalpy at 298.15 K (kcal/mol): -1943.543465124
Atomization free energy at 298.15 K (kcal/mol): -1776.228857927