Molecule SMILES: COC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.84892, 1.35055, 1.07826
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1163.545
Zero-point vibrational energy (Hartree): 0.157618
Internal energy at 0 K (Hartree): -423.008972
Internal energy at 298.15 K (Hartree): -423.000265
Enthalpy at 298.15 K (Hartree): -422.999321
Free energy at 298.15 K (Hartree): -423.042699
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1850.9507471201
Atomization energy at 298.15 K (kcal/mol): -1862.3739209561
Atomization enthalpy at 298.15 K (kcal/mol): -1873.042828974
Atomization free energy at 298.15 K (kcal/mol): -1722.6038213141