Molecule SMILES: CC1C(O)C2OCCC12
Rotational constants A, B, C (GHz): 2.23259, 1.7943, 1.41247
Dipole moment mu (Debye): 2.0727
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1034.5641
Zero-point vibrational energy (Hartree): 0.1844
Internal energy at 0 K (Hartree): -424.222838
Internal energy at 298.15 K (Hartree): -424.214565
Enthalpy at 298.15 K (Hartree): -424.213621
Free energy at 298.15 K (Hartree): -424.255582
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1984.8109670001
Atomization energy at 298.15 K (kcal/mol): -1998.28358523
Atomization enthalpy at 298.15 K (kcal/mol): -2010.138485258
Atomization free energy at 298.15 K (kcal/mol): -1842.476238075