Molecule SMILES: C1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 6.50575, 3.16807, 2.81985
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 535.6776
Zero-point vibrational energy (Hartree): 0.116054
Internal energy at 0 K (Hartree): -287.35146
Internal energy at 298.15 K (Hartree): -287.346773
Enthalpy at 298.15 K (Hartree): -287.345829
Free energy at 298.15 K (Hartree): -287.379462
Heat capacity at 298.15 K (cal/mol K): 19.769
Atomization energy at 0 K (kcal/mol): -1371.142305504
Atomization energy at 298.15 K (kcal/mol): -1380.644674291
Atomization enthalpy at 298.15 K (kcal/mol): -1388.349857302
Atomization free energy at 298.15 K (kcal/mol): -1277.717510566