Molecule SMILES: C1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 5.44299, 3.7289, 3.4507
Dipole moment mu (Debye): 1.8913
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 493.0965
Zero-point vibrational energy (Hartree): 0.116433
Internal energy at 0 K (Hartree): -287.349937
Internal energy at 298.15 K (Hartree): -287.345518
Enthalpy at 298.15 K (Hartree): -287.344574
Free energy at 298.15 K (Hartree): -287.377721
Heat capacity at 298.15 K (cal/mol K): 18.771
Atomization energy at 0 K (kcal/mol): -1370.186609297
Atomization energy at 298.15 K (kcal/mol): -1379.8571504961
Atomization enthalpy at 298.15 K (kcal/mol): -1387.562333507
Atomization free energy at 298.15 K (kcal/mol): -1276.6250173971