Molecule SMILES: C1C2C3C4C5C2C1C5N34
Rotational constants A, B, C (GHz): 3.1975, 2.3197, 2.05997
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 775.008
Zero-point vibrational energy (Hartree): 0.152259
Internal energy at 0 K (Hartree): -364.740267
Internal energy at 298.15 K (Hartree): -364.734974
Enthalpy at 298.15 K (Hartree): -364.73403
Free energy at 298.15 K (Hartree): -364.769475
Heat capacity at 298.15 K (cal/mol K): 24.297
Atomization energy at 0 K (kcal/mol): -1807.0834754571
Atomization energy at 298.15 K (kcal/mol): -1819.7610397841
Atomization enthalpy at 298.15 K (kcal/mol): -1829.836951797
Atomization free energy at 298.15 K (kcal/mol): -1682.7902577911