Molecule SMILES: CC1C2CN3CC3C12O
Rotational constants A, B, C (GHz): 2.12374, 1.78522, 1.44443
Dipole moment mu (Debye): 2.4569
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1032.4196
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -403.097587
Internal energy at 298.15 K (Hartree): -403.08937
Enthalpy at 298.15 K (Hartree): -403.088425
Free energy at 298.15 K (Hartree): -403.129772
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1894.28651866
Atomization energy at 298.15 K (kcal/mol): -1906.90572465
Atomization enthalpy at 298.15 K (kcal/mol): -1918.167001164
Atomization free energy at 298.15 K (kcal/mol): -1758.234409843