Molecule SMILES: CC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.30301, 1.67233, 1.49625
Dipole moment mu (Debye): 3.5631
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 897.1898
Zero-point vibrational energy (Hartree): 0.141997
Internal energy at 0 K (Hartree): -363.821771
Internal energy at 298.15 K (Hartree): -363.814336
Enthalpy at 298.15 K (Hartree): -363.813391
Free energy at 298.15 K (Hartree): -363.853886
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1625.400167178
Atomization energy at 298.15 K (kcal/mol): -1635.843799465
Atomization enthalpy at 298.15 K (kcal/mol): -1645.326715473
Atomization free energy at 298.15 K (kcal/mol): -1511.802212908