Molecule SMILES: CC1C=CC23CCC12N3
Rotational constants A, B, C (GHz): 2.61608, 1.81355, 1.43214
Dipole moment mu (Debye): 1.8153
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1001.5718
Zero-point vibrational energy (Hartree): 0.172916
Internal energy at 0 K (Hartree): -365.966296
Internal energy at 298.15 K (Hartree): -365.958727
Enthalpy at 298.15 K (Hartree): -365.957783
Free energy at 298.15 K (Hartree): -365.997784
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1948.5760873041
Atomization energy at 298.15 K (kcal/mol): -1961.6025466351
Atomization enthalpy at 298.15 K (kcal/mol): -1972.864450658
Atomization free energy at 298.15 K (kcal/mol): -1812.3426283861