Molecule SMILES: C1C2C3C4C3N3C1C2C43
Rotational constants A, B, C (GHz): 3.20632, 2.35012, 2.08669
Dipole moment mu (Debye): 1.5715
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 769.3957
Zero-point vibrational energy (Hartree): 0.152267
Internal energy at 0 K (Hartree): -364.736903
Internal energy at 298.15 K (Hartree): -364.731657
Enthalpy at 298.15 K (Hartree): -364.730713
Free energy at 298.15 K (Hartree): -364.76606
Heat capacity at 298.15 K (cal/mol K): 24.201
Atomization energy at 0 K (kcal/mol): -1804.972535181
Atomization energy at 298.15 K (kcal/mol): -1817.679592431
Atomization enthalpy at 298.15 K (kcal/mol): -1827.755504444
Atomization free energy at 298.15 K (kcal/mol): -1680.647314556