Molecule SMILES: C1CC23C1N1C2C=CC31
Rotational constants A, B, C (GHz): 4.06889, 1.59064, 1.51075
Dipole moment mu (Debye): 1.8619
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 930.4048
Zero-point vibrational energy (Hartree): 0.149195
Internal energy at 0 K (Hartree): -364.655544
Internal energy at 298.15 K (Hartree): -364.649209
Enthalpy at 298.15 K (Hartree): -364.648264
Free energy at 298.15 K (Hartree): -364.685697
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1753.91903045
Atomization energy at 298.15 K (kcal/mol): -1765.942730399
Atomization enthalpy at 298.15 K (kcal/mol): -1776.018014903
Atomization free energy at 298.15 K (kcal/mol): -1630.2188087891