Molecule SMILES: CC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.51688, 2.55755, 2.01578
Dipole moment mu (Debye): 1.5816
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 742.5668
Zero-point vibrational energy (Hartree): 0.143756
Internal energy at 0 K (Hartree): -326.691805
Internal energy at 298.15 K (Hartree): -326.685488
Enthalpy at 298.15 K (Hartree): -326.684544
Free energy at 298.15 K (Hartree): -326.721645
Heat capacity at 298.15 K (cal/mol K): 26.205
Atomization energy at 0 K (kcal/mol): -1680.521185247
Atomization energy at 298.15 K (kcal/mol): -1691.6670001051
Atomization enthalpy at 298.15 K (kcal/mol): -1701.150543622
Atomization free energy at 298.15 K (kcal/mol): -1565.7516716741