Molecule SMILES: C12C3C4C3N3C1C2C43
Rotational constants A, B, C (GHz): 4.1949, 3.13481, 2.87004
Dipole moment mu (Debye): 1.5676
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 585.2679
Zero-point vibrational energy (Hartree): 0.12254
Internal energy at 0 K (Hartree): -325.445127
Internal energy at 298.15 K (Hartree): -325.440608
Enthalpy at 298.15 K (Hartree): -325.439663
Free energy at 298.15 K (Hartree): -325.473346
Heat capacity at 298.15 K (cal/mol K): 20.401
Atomization energy at 0 K (kcal/mol): -1526.071140059
Atomization energy at 298.15 K (kcal/mol): -1536.568110611
Atomization enthalpy at 298.15 K (kcal/mol): -1544.865034609
Atomization free energy at 298.15 K (kcal/mol): -1423.655396169