Molecule SMILES: CC1CCOC(=O)C1O
Rotational constants A, B, C (GHz): 2.33981, 1.60059, 1.07495
Dipole moment mu (Debye): 3.421
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1142.3873
Zero-point vibrational energy (Hartree): 0.159805
Internal energy at 0 K (Hartree): -460.205787
Internal energy at 298.15 K (Hartree): -460.197015
Enthalpy at 298.15 K (Hartree): -460.196071
Free energy at 298.15 K (Hartree): -460.239568
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1837.7780781921
Atomization energy at 298.15 K (kcal/mol): -1849.1598364341
Atomization enthalpy at 298.15 K (kcal/mol): -1859.8287444521
Atomization free energy at 298.15 K (kcal/mol): -1709.2090142