Molecule SMILES: CC1CCCN1C(C)=O
Rotational constants A, B, C (GHz): 2.50335, 1.39573, 1.00744
Dipole moment mu (Debye): 3.761
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1258.574
Zero-point vibrational energy (Hartree): 0.194786
Internal energy at 0 K (Hartree): -404.407137
Internal energy at 298.15 K (Hartree): -404.39759
Enthalpy at 298.15 K (Hartree): -404.396646
Free energy at 298.15 K (Hartree): -404.441494
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -2088.189309696
Atomization energy at 298.15 K (kcal/mol): -2101.751034204
Atomization enthalpy at 298.15 K (kcal/mol): -2114.198930237
Atomization free energy at 298.15 K (kcal/mol): -1940.129188655