Molecule SMILES: C1C2C3C4C2C=CC1N34
Rotational constants A, B, C (GHz): 2.86432, 2.32682, 2.06592
Dipole moment mu (Debye): 1.5089
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 790.7387
Zero-point vibrational energy (Hartree): 0.152472
Internal energy at 0 K (Hartree): -364.784364
Internal energy at 298.15 K (Hartree): -364.778837
Enthalpy at 298.15 K (Hartree): -364.777893
Free energy at 298.15 K (Hartree): -364.813733
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1834.75473983
Atomization energy at 298.15 K (kcal/mol): -1847.2854670511
Atomization enthalpy at 298.15 K (kcal/mol): -1857.361379064
Atomization free energy at 298.15 K (kcal/mol): -1710.5625511131