Molecule SMILES: CC1(C2(N1)CC(=O)C2)C
Rotational constants A, B, C (GHz): 3.37588, 1.05833, 0.96299
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1299.3793
Zero-point vibrational energy (Hartree): 0.168117
Internal energy at 0 K (Hartree): -403.140578
Internal energy at 298.15 K (Hartree): -403.131228
Enthalpy at 298.15 K (Hartree): -403.130284
Free energy at 298.15 K (Hartree): -403.174728
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -1921.263758079
Atomization energy at 298.15 K (kcal/mol): -1933.1719963721
Atomization enthalpy at 298.15 K (kcal/mol): -1944.433900395
Atomization free energy at 298.15 K (kcal/mol): -1786.4447044471