Molecule SMILES: C1CCC(C1)CC=O
Rotational constants A, B, C (GHz): 4.9614, 1.07556, 0.94208
Dipole moment mu (Debye): 2.8247
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1247.1155
Zero-point vibrational energy (Hartree): 0.177499
Internal energy at 0 K (Hartree): -349.034938
Internal energy at 298.15 K (Hartree): -349.026412
Enthalpy at 298.15 K (Hartree): -349.025468
Free energy at 298.15 K (Hartree): -349.069676
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1907.425929611
Atomization energy at 298.15 K (kcal/mol): -1919.8512353201
Atomization enthalpy at 298.15 K (kcal/mol): -1931.113766852
Atomization free energy at 298.15 K (kcal/mol): -1775.725595709