Molecule SMILES: CC(=O)NC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.96785, 1.05923, 0.97255
Dipole moment mu (Debye): 3.3024
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1294.2992
Zero-point vibrational energy (Hartree): 0.170925
Internal energy at 0 K (Hartree): -403.138757
Internal energy at 298.15 K (Hartree): -403.129808
Enthalpy at 298.15 K (Hartree): -403.128864
Free energy at 298.15 K (Hartree): -403.173843
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1920.12106419
Atomization energy at 298.15 K (kcal/mol): -1932.280933592
Atomization enthalpy at 298.15 K (kcal/mol): -1943.542837615
Atomization free energy at 298.15 K (kcal/mol): -1785.889358982