Molecule SMILES: CN1C2C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.10817, 2.03045, 1.77451
Dipole moment mu (Debye): 1.4753
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 860.647
Zero-point vibrational energy (Hartree): 0.163306
Internal energy at 0 K (Hartree): -382.022619
Internal energy at 298.15 K (Hartree): -382.016399
Enthalpy at 298.15 K (Hartree): -382.015455
Free energy at 298.15 K (Hartree): -382.05276
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1835.3151053671
Atomization energy at 298.15 K (kcal/mol): -1848.298894086
Atomization enthalpy at 298.15 K (kcal/mol): -1858.967802104
Atomization free energy at 298.15 K (kcal/mol): -1704.613765793