Molecule SMILES: CC(=O)N1CC2(C1)CC2
Rotational constants A, B, C (GHz): 4.30175, 0.93663, 0.83378
Dipole moment mu (Debye): 3.9556
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1424.5517
Zero-point vibrational energy (Hartree): 0.169844
Internal energy at 0 K (Hartree): -403.152974
Internal energy at 298.15 K (Hartree): -403.143557
Enthalpy at 298.15 K (Hartree): -403.142612
Free energy at 298.15 K (Hartree): -403.188409
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1929.042359643
Atomization energy at 298.15 K (kcal/mol): -1940.908554833
Atomization enthalpy at 298.15 K (kcal/mol): -1952.169831347
Atomization free energy at 298.15 K (kcal/mol): -1795.029655076