Molecule SMILES: CC(=O)NC1C2CC1C2
Rotational constants A, B, C (GHz): 4.24851, 0.92791, 0.84113
Dipole moment mu (Debye): 3.4438
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1428.9816
Zero-point vibrational energy (Hartree): 0.171337
Internal energy at 0 K (Hartree): -403.133389
Internal energy at 298.15 K (Hartree): -403.124502
Enthalpy at 298.15 K (Hartree): -403.123558
Free energy at 298.15 K (Hartree): -403.170006
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1916.752595878
Atomization energy at 298.15 K (kcal/mol): -1928.951370838
Atomization enthalpy at 298.15 K (kcal/mol): -1940.213274861
Atomization free energy at 298.15 K (kcal/mol): -1783.481606949