Molecule SMILES: CC1C2CC3N1C23C
Rotational constants A, B, C (GHz): 3.88661, 1.89419, 1.6811
Dipole moment mu (Debye): 1.6097
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 876.7714
Zero-point vibrational energy (Hartree): 0.166025
Internal energy at 0 K (Hartree): -327.872379
Internal energy at 298.15 K (Hartree): -327.864954
Enthalpy at 298.15 K (Hartree): -327.86401
Free energy at 298.15 K (Hartree): -327.903526
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1793.4903754991
Atomization energy at 298.15 K (kcal/mol): -1805.7180158731
Atomization enthalpy at 298.15 K (kcal/mol): -1816.3875514
Atomization free energy at 298.15 K (kcal/mol): -1666.1700544171