Molecule SMILES: CN1C2C3CC4C1C2N34
Rotational constants A, B, C (GHz): 3.04505, 1.9343, 1.75247
Dipole moment mu (Debye): 1.7536
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 881.0395
Zero-point vibrational energy (Hartree): 0.161872
Internal energy at 0 K (Hartree): -381.964375
Internal energy at 298.15 K (Hartree): -381.957697
Enthalpy at 298.15 K (Hartree): -381.956753
Free energy at 298.15 K (Hartree): -381.995258
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1798.7664711711
Atomization energy at 298.15 K (kcal/mol): -1811.4628607681
Atomization enthalpy at 298.15 K (kcal/mol): -1822.131768786
Atomization free energy at 298.15 K (kcal/mol): -1668.530743275