Molecule SMILES: CN1C2CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.53958, 1.76313, 1.52201
Dipole moment mu (Debye): 1.2709
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 928.0161
Zero-point vibrational energy (Hartree): 0.162298
Internal energy at 0 K (Hartree): -381.999027
Internal energy at 298.15 K (Hartree): -381.992457
Enthalpy at 298.15 K (Hartree): -381.991512
Free energy at 298.15 K (Hartree): -382.029585
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1820.510913039
Atomization energy at 298.15 K (kcal/mol): -1833.2750736081
Atomization enthalpy at 298.15 K (kcal/mol): -1843.943354117
Atomization free energy at 298.15 K (kcal/mol): -1690.071244718