Molecule SMILES: CC12C3N=C4NC1C4C23
Rotational constants A, B, C (GHz): 3.08801, 1.95966, 1.75857
Dipole moment mu (Debye): 3.7071
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 852.7116
Zero-point vibrational energy (Hartree): 0.136809
Internal energy at 0 K (Hartree): -380.741559
Internal energy at 298.15 K (Hartree): -380.734991
Enthalpy at 298.15 K (Hartree): -380.734047
Free energy at 298.15 K (Hartree): -380.772007
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1659.290045741
Atomization energy at 298.15 K (kcal/mol): -1670.27835584
Atomization enthalpy at 298.15 K (kcal/mol): -1679.761271848
Atomization free energy at 298.15 K (kcal/mol): -1542.152313202