Molecule SMILES: CC12CN3C4CN1C4C23
Rotational constants A, B, C (GHz): 3.03171, 1.98951, 1.77933
Dipole moment mu (Debye): 0.2713
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 873.7105
Zero-point vibrational energy (Hartree): 0.161582
Internal energy at 0 K (Hartree): -381.963558
Internal energy at 298.15 K (Hartree): -381.957039
Enthalpy at 298.15 K (Hartree): -381.956095
Free energy at 298.15 K (Hartree): -381.99391
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1798.253796318
Atomization energy at 298.15 K (kcal/mol): -1811.0499598461
Atomization enthalpy at 298.15 K (kcal/mol): -1821.718867864
Atomization free energy at 298.15 K (kcal/mol): -1667.6848611431