Molecule SMILES: C1CN2C3C4NC3C24C1
Rotational constants A, B, C (GHz): 3.75142, 1.63427, 1.40112
Dipole moment mu (Debye): 1.1383
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 965.686
Zero-point vibrational energy (Hartree): 0.162235
Internal energy at 0 K (Hartree): -381.94727
Internal energy at 298.15 K (Hartree): -381.940676
Enthalpy at 298.15 K (Hartree): -381.939732
Free energy at 298.15 K (Hartree): -381.978104
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1788.032929726
Atomization energy at 298.15 K (kcal/mol): -1800.782030079
Atomization enthalpy at 298.15 K (kcal/mol): -1811.450938097
Atomization free energy at 298.15 K (kcal/mol): -1657.766453889