Molecule SMILES: CC12CN1CC1NC21
Rotational constants A, B, C (GHz): 3.4759, 2.17976, 1.82676
Dipole moment mu (Debye): 2.241
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 808.92
Zero-point vibrational energy (Hartree): 0.155899
Internal energy at 0 K (Hartree): -343.939463
Internal energy at 298.15 K (Hartree): -343.932698
Enthalpy at 298.15 K (Hartree): -343.931754
Free energy at 298.15 K (Hartree): -343.969864
Heat capacity at 298.15 K (cal/mol K): 27.536
Atomization energy at 0 K (kcal/mol): -1686.982017911
Atomization energy at 298.15 K (kcal/mol): -1698.7346339721
Atomization enthalpy at 298.15 K (kcal/mol): -1708.811173494
Atomization free energy at 298.15 K (kcal/mol): -1565.570949082