Molecule SMILES: CC1OCC2CC1CO2
Rotational constants A, B, C (GHz): 2.6472, 1.67886, 1.4322
Dipole moment mu (Debye): 2.0597
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1022.2024
Zero-point vibrational energy (Hartree): 0.185449
Internal energy at 0 K (Hartree): -424.241949
Internal energy at 298.15 K (Hartree): -424.234367
Enthalpy at 298.15 K (Hartree): -424.233423
Free energy at 298.15 K (Hartree): -424.273564
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1996.803291499
Atomization energy at 298.15 K (kcal/mol): -2010.7095184481
Atomization enthalpy at 298.15 K (kcal/mol): -2022.564418476
Atomization free energy at 298.15 K (kcal/mol): -1853.7601049131