Molecule SMILES: CC12C3C4CN=C(C14)N23
Rotational constants A, B, C (GHz): 4.43228, 1.60589, 1.48728
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 919.3903
Zero-point vibrational energy (Hartree): 0.136202
Internal energy at 0 K (Hartree): -380.733682
Internal energy at 298.15 K (Hartree): -380.726953
Enthalpy at 298.15 K (Hartree): -380.726009
Free energy at 298.15 K (Hartree): -380.764262
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1654.347157348
Atomization energy at 298.15 K (kcal/mol): -1665.234438498
Atomization enthalpy at 298.15 K (kcal/mol): -1674.717354506
Atomization free energy at 298.15 K (kcal/mol): -1537.292255997