Molecule SMILES: CC12C3C4CC1N=C4N23
Rotational constants A, B, C (GHz): 3.00324, 2.01224, 1.9133
Dipole moment mu (Debye): 3.8331
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1222
Electronic spatial extent r2 (Bohr^2): 830.1389
Zero-point vibrational energy (Hartree): 0.13534
Internal energy at 0 K (Hartree): -380.718006
Internal energy at 298.15 K (Hartree): -380.7112
Enthalpy at 298.15 K (Hartree): -380.710255
Free energy at 298.15 K (Hartree): -380.748521
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1644.5103262641
Atomization energy at 298.15 K (kcal/mol): -1655.3492892211
Atomization enthalpy at 298.15 K (kcal/mol): -1664.83157772
Atomization free energy at 298.15 K (kcal/mol): -1527.4146368281