Molecule SMILES: CC1CCCC(C1)C=O
Rotational constants A, B, C (GHz): 2.44267, 1.2363, 1.0387
Dipole moment mu (Debye): 2.3943
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1291.0274
Zero-point vibrational energy (Hartree): 0.206502
Internal energy at 0 K (Hartree): -388.333645
Internal energy at 298.15 K (Hartree): -388.324481
Enthalpy at 298.15 K (Hartree): -388.323537
Free energy at 298.15 K (Hartree): -388.367474
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -2190.6765896121
Atomization energy at 298.15 K (kcal/mol): -2205.3678303201
Atomization enthalpy at 298.15 K (kcal/mol): -2218.408722358
Atomization free energy at 298.15 K (kcal/mol): -2035.9077698521