Molecule SMILES: CC12NC1CCC21CN1
Rotational constants A, B, C (GHz): 2.33667, 1.84524, 1.29265
Dipole moment mu (Debye): 2.3438
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1061.1098
Zero-point vibrational energy (Hartree): 0.184695
Internal energy at 0 K (Hartree): -383.237876
Internal energy at 298.15 K (Hartree): -383.229721
Enthalpy at 298.15 K (Hartree): -383.228777
Free energy at 298.15 K (Hartree): -383.270124
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1970.0481902661
Atomization energy at 298.15 K (kcal/mol): -1983.594854558
Atomization enthalpy at 298.15 K (kcal/mol): -1995.449754586
Atomization free energy at 298.15 K (kcal/mol): -1827.298050383