Molecule SMILES: CCC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 4.73722, 0.90153, 0.85488
Dipole moment mu (Debye): 2.2139
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1446.5466
Zero-point vibrational energy (Hartree): 0.182918
Internal energy at 0 K (Hartree): -383.198106
Internal energy at 298.15 K (Hartree): -383.189391
Enthalpy at 298.15 K (Hartree): -383.188447
Free energy at 298.15 K (Hartree): -383.231573
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1945.092157336
Atomization energy at 298.15 K (kcal/mol): -1958.2874165881
Atomization enthalpy at 298.15 K (kcal/mol): -1970.142316616
Atomization free energy at 298.15 K (kcal/mol): -1803.1069509241