Molecule SMILES: CCC12CN1CC1NC21
Rotational constants A, B, C (GHz): 2.7, 1.45878, 1.33322
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1097.0849
Zero-point vibrational energy (Hartree): 0.184391
Internal energy at 0 K (Hartree): -383.227174
Internal energy at 298.15 K (Hartree): -383.21908
Enthalpy at 298.15 K (Hartree): -383.218136
Free energy at 298.15 K (Hartree): -383.259619
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1963.332588948
Atomization energy at 298.15 K (kcal/mol): -1976.9175312891
Atomization enthalpy at 298.15 K (kcal/mol): -1988.772431317
Atomization free energy at 298.15 K (kcal/mol): -1820.706068338