Molecule SMILES: C1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.42551, 3.80792, 3.55447
Dipole moment mu (Debye): 1.5952
Isotropic polarizability alpha (Bohr^3): 58.74
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 487.0866
Zero-point vibrational energy (Hartree): 0.116192
Internal energy at 0 K (Hartree): -287.337578
Internal energy at 298.15 K (Hartree): -287.333162
Enthalpy at 298.15 K (Hartree): -287.332218
Free energy at 298.15 K (Hartree): -287.365326
Heat capacity at 298.15 K (cal/mol K): 18.903
Atomization energy at 0 K (kcal/mol): -1362.431225566
Atomization energy at 298.15 K (kcal/mol): -1372.1036492921
Atomization enthalpy at 298.15 K (kcal/mol): -1379.808832303
Atomization free energy at 298.15 K (kcal/mol): -1268.847043342