Molecule SMILES: C1C2CN3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.15222, 2.16834, 1.80833
Dipole moment mu (Debye): 0.2873
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 835.8839
Zero-point vibrational energy (Hartree): 0.16408
Internal energy at 0 K (Hartree): -381.977316
Internal energy at 298.15 K (Hartree): -381.971508
Enthalpy at 298.15 K (Hartree): -381.970564
Free energy at 298.15 K (Hartree): -382.007059
Heat capacity at 298.15 K (cal/mol K): 25.763
Atomization energy at 0 K (kcal/mol): -1806.88706514
Atomization energy at 298.15 K (kcal/mol): -1820.129387567
Atomization enthalpy at 298.15 K (kcal/mol): -1830.798295585
Atomization free energy at 298.15 K (kcal/mol): -1675.9359769841