Molecule SMILES: C1C2C=C3CN4C2C1C34
Rotational constants A, B, C (GHz): 3.39113, 2.16306, 1.80025
Dipole moment mu (Debye): 0.943
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 817.6833
Zero-point vibrational energy (Hartree): 0.151007
Internal energy at 0 K (Hartree): -364.683014
Internal energy at 298.15 K (Hartree): -364.677214
Enthalpy at 298.15 K (Hartree): -364.67627
Free energy at 298.15 K (Hartree): -364.712598
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1771.1567026801
Atomization energy at 298.15 K (kcal/mol): -1783.5161199441
Atomization enthalpy at 298.15 K (kcal/mol): -1793.592031957
Atomization free energy at 298.15 K (kcal/mol): -1647.0994283981