Molecule SMILES: CC1C(C)C11CC(=O)N1
Rotational constants A, B, C (GHz): 3.0981, 1.05405, 0.97217
Dipole moment mu (Debye): 3.9524
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1314.1831
Zero-point vibrational energy (Hartree): 0.169359
Internal energy at 0 K (Hartree): -403.161991
Internal energy at 298.15 K (Hartree): -403.152427
Enthalpy at 298.15 K (Hartree): -403.151483
Free energy at 298.15 K (Hartree): -403.196414
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1934.7006082961
Atomization energy at 298.15 K (kcal/mol): -1946.4745596631
Atomization enthalpy at 298.15 K (kcal/mol): -1957.736463686
Atomization free energy at 298.15 K (kcal/mol): -1800.0528646211