Molecule SMILES: C1CN1C12CN3CC1C23
Rotational constants A, B, C (GHz): 4.14993, 1.29837, 1.22635
Dipole moment mu (Debye): 2.4432
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1077.7497
Zero-point vibrational energy (Hartree): 0.160689
Internal energy at 0 K (Hartree): -381.94799
Internal energy at 298.15 K (Hartree): -381.940761
Enthalpy at 298.15 K (Hartree): -381.939817
Free energy at 298.15 K (Hartree): -381.979858
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -1788.484736206
Atomization energy at 298.15 K (kcal/mol): -1800.8353683441
Atomization enthalpy at 298.15 K (kcal/mol): -1811.504276362
Atomization free energy at 298.15 K (kcal/mol): -1658.867104675