Molecule SMILES: CC1C2C3CC2(C)N13
Rotational constants A, B, C (GHz): 3.93218, 1.94479, 1.57871
Dipole moment mu (Debye): 1.5824
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 888.608
Zero-point vibrational energy (Hartree): 0.165288
Internal energy at 0 K (Hartree): -327.840965
Internal energy at 298.15 K (Hartree): -327.833585
Enthalpy at 298.15 K (Hartree): -327.832641
Free energy at 298.15 K (Hartree): -327.871969
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1773.777807773
Atomization energy at 298.15 K (kcal/mol): -1786.0336860521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.703221579
Atomization free energy at 298.15 K (kcal/mol): -1646.367752904