Molecule SMILES: C1C2C3C=CC1C1C3N21
Rotational constants A, B, C (GHz): 2.87765, 2.30578, 2.02402
Dipole moment mu (Debye): 1.5778
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 795.4983
Zero-point vibrational energy (Hartree): 0.152865
Internal energy at 0 K (Hartree): -364.789317
Internal energy at 298.15 K (Hartree): -364.783812
Enthalpy at 298.15 K (Hartree): -364.782868
Free energy at 298.15 K (Hartree): -364.818685
Heat capacity at 298.15 K (cal/mol K): 25.063
Atomization energy at 0 K (kcal/mol): -1837.862791907
Atomization energy at 298.15 K (kcal/mol): -1850.4073243261
Atomization enthalpy at 298.15 K (kcal/mol): -1860.483236339
Atomization free energy at 298.15 K (kcal/mol): -1713.6699756811