Molecule SMILES: CN1C2C3C1C2C31CN1
Rotational constants A, B, C (GHz): 5.40643, 1.11569, 1.10803
Dipole moment mu (Debye): 0.8324
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1165.8847
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -381.930914
Internal energy at 298.15 K (Hartree): -381.923485
Enthalpy at 298.15 K (Hartree): -381.92254
Free energy at 298.15 K (Hartree): -381.96244
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1777.769392522
Atomization energy at 298.15 K (kcal/mol): -1789.9945228601
Atomization enthalpy at 298.15 K (kcal/mol): -1800.662803369
Atomization free energy at 298.15 K (kcal/mol): -1647.9371529131