Molecule SMILES: CC1=CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.8727, 1.62972, 1.43369
Dipole moment mu (Debye): 2.0552
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 950.9149
Zero-point vibrational energy (Hartree): 0.150152
Internal energy at 0 K (Hartree): -364.759948
Internal energy at 298.15 K (Hartree): -364.753411
Enthalpy at 298.15 K (Hartree): -364.752467
Free energy at 298.15 K (Hartree): -364.79058
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1819.4334800861
Atomization energy at 298.15 K (kcal/mol): -1831.3304232171
Atomization enthalpy at 298.15 K (kcal/mol): -1841.40633523
Atomization free energy at 298.15 K (kcal/mol): -1696.0338352361