Molecule SMILES: CC12CC3C(C=C1)N3C2
Rotational constants A, B, C (GHz): 2.92226, 1.86203, 1.59517
Dipole moment mu (Debye): 1.3981
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 937.1186
Zero-point vibrational energy (Hartree): 0.174196
Internal energy at 0 K (Hartree): -366.020806
Internal energy at 298.15 K (Hartree): -366.013881
Enthalpy at 298.15 K (Hartree): -366.012937
Free energy at 298.15 K (Hartree): -366.051399
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1982.7816028941
Atomization energy at 298.15 K (kcal/mol): -1996.2121780211
Atomization enthalpy at 298.15 K (kcal/mol): -2007.474082044
Atomization free energy at 298.15 K (kcal/mol): -1845.9865234211