Molecule SMILES: C1C23CCCC12C1NC31
Rotational constants A, B, C (GHz): 3.59426, 1.55073, 1.44885
Dipole moment mu (Debye): 1.7499
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 985.8606
Zero-point vibrational energy (Hartree): 0.1738
Internal energy at 0 K (Hartree): -365.931379
Internal energy at 298.15 K (Hartree): -365.924509
Enthalpy at 298.15 K (Hartree): -365.923564
Free energy at 298.15 K (Hartree): -365.96204
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1926.6653555511
Atomization energy at 298.15 K (kcal/mol): -1940.1304436731
Atomization enthalpy at 298.15 K (kcal/mol): -1951.391720187
Atomization free energy at 298.15 K (kcal/mol): -1789.9129466901