Molecule SMILES: OC12CCC(O)(CC1)C2
Rotational constants A, B, C (GHz): 2.85212, 1.43699, 1.3341
Dipole moment mu (Debye): 2.6348
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1063.5409
Zero-point vibrational energy (Hartree): 0.184109
Internal energy at 0 K (Hartree): -424.249363
Internal energy at 298.15 K (Hartree): -424.241154
Enthalpy at 298.15 K (Hartree): -424.24021
Free energy at 298.15 K (Hartree): -424.28126
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -2001.4556432251
Atomization energy at 298.15 K (kcal/mol): -2014.9684220311
Atomization enthalpy at 298.15 K (kcal/mol): -2026.823322059
Atomization free energy at 298.15 K (kcal/mol): -1858.589414177