Molecule SMILES: CC12C3CC1(C)C(=O)N23
Rotational constants A, B, C (GHz): 2.15915, 1.77337, 1.6071
Dipole moment mu (Debye): 4.4178
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 986.9944
Zero-point vibrational energy (Hartree): 0.146595
Internal energy at 0 K (Hartree): -401.92527
Internal energy at 298.15 K (Hartree): -401.916891
Enthalpy at 298.15 K (Hartree): -401.915947
Free energy at 298.15 K (Hartree): -401.957907
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1786.4986702211
Atomization energy at 298.15 K (kcal/mol): -1797.2391142651
Atomization enthalpy at 298.15 K (kcal/mol): -1807.315026278
Atomization free energy at 298.15 K (kcal/mol): -1664.1011572441