Molecule SMILES: C1C2C3C4C=CC2N1C34
Rotational constants A, B, C (GHz): 3.25913, 2.19341, 1.77443
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 823.6484
Zero-point vibrational energy (Hartree): 0.152562
Internal energy at 0 K (Hartree): -364.765478
Internal energy at 298.15 K (Hartree): -364.759897
Enthalpy at 298.15 K (Hartree): -364.758952
Free energy at 298.15 K (Hartree): -364.794922
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1822.903604856
Atomization energy at 298.15 K (kcal/mol): -1835.4004465911
Atomization enthalpy at 298.15 K (kcal/mol): -1845.475731095
Atomization free energy at 298.15 K (kcal/mol): -1698.7584793141