Molecule SMILES: C12C3C1C1C3C3C2N13
Rotational constants A, B, C (GHz): 4.17959, 3.08776, 2.83504
Dipole moment mu (Debye): 1.9082
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 589.1626
Zero-point vibrational energy (Hartree): 0.122591
Internal energy at 0 K (Hartree): -325.449064
Internal energy at 298.15 K (Hartree): -325.444513
Enthalpy at 298.15 K (Hartree): -325.443569
Free energy at 298.15 K (Hartree): -325.477312
Heat capacity at 298.15 K (cal/mol K): 20.492
Atomization energy at 0 K (kcal/mol): -1528.5416429921
Atomization energy at 298.15 K (kcal/mol): -1539.018533256
Atomization enthalpy at 298.15 K (kcal/mol): -1547.316084763
Atomization free energy at 298.15 K (kcal/mol): -1426.144096863