Molecule SMILES: CC1(OCC1O)C1CO1
Rotational constants A, B, C (GHz): 2.71941, 1.33344, 1.22632
Dipole moment mu (Debye): 1.3366
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1114.8583
Zero-point vibrational energy (Hartree): 0.15698
Internal energy at 0 K (Hartree): -460.116926
Internal energy at 298.15 K (Hartree): -460.107646
Enthalpy at 298.15 K (Hartree): -460.106702
Free energy at 298.15 K (Hartree): -460.151204
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1782.0170009431
Atomization energy at 298.15 K (kcal/mol): -1793.0799846131
Atomization enthalpy at 298.15 K (kcal/mol): -1803.748892631
Atomization free energy at 298.15 K (kcal/mol): -1653.7598089241