Molecule SMILES: CC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.85304, 1.78891, 1.40279
Dipole moment mu (Debye): 1.1935
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 943.4571
Zero-point vibrational energy (Hartree): 0.167852
Internal energy at 0 K (Hartree): -327.925554
Internal energy at 298.15 K (Hartree): -327.918296
Enthalpy at 298.15 K (Hartree): -327.917352
Free energy at 298.15 K (Hartree): -327.956643
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1826.858166574
Atomization energy at 298.15 K (kcal/mol): -1839.190600951
Atomization enthalpy at 298.15 K (kcal/mol): -1849.860136478
Atomization free energy at 298.15 K (kcal/mol): -1699.50144997