Molecule SMILES: CC1(CCCCC1)C=O
Rotational constants A, B, C (GHz): 2.52908, 1.19598, 1.1696
Dipole moment mu (Debye): 2.8006
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1241.6563
Zero-point vibrational energy (Hartree): 0.206483
Internal energy at 0 K (Hartree): -388.329474
Internal energy at 298.15 K (Hartree): -388.32024
Enthalpy at 298.15 K (Hartree): -388.319296
Free energy at 298.15 K (Hartree): -388.36346
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2188.0592495731
Atomization energy at 298.15 K (kcal/mol): -2202.7065646511
Atomization enthalpy at 298.15 K (kcal/mol): -2215.747456689
Atomization free energy at 298.15 K (kcal/mol): -2033.388948726