Molecule SMILES: CC1(C)N=C2CC3C1N23
Rotational constants A, B, C (GHz): 3.32481, 1.56576, 1.48729
Dipole moment mu (Debye): 2.0223
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 985.3425
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -381.978767
Internal energy at 298.15 K (Hartree): -381.970997
Enthalpy at 298.15 K (Hartree): -381.970053
Free energy at 298.15 K (Hartree): -382.010369
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1807.797580699
Atomization energy at 298.15 K (kcal/mol): -1819.8087304681
Atomization enthalpy at 298.15 K (kcal/mol): -1830.477638486
Atomization free energy at 298.15 K (kcal/mol): -1678.0130317741