Molecule SMILES: CC1OCC11OC1CO
Rotational constants A, B, C (GHz): 3.19614, 1.0337, 0.91545
Dipole moment mu (Debye): 0.3723
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1324.2528
Zero-point vibrational energy (Hartree): 0.15708
Internal energy at 0 K (Hartree): -460.116993
Internal energy at 298.15 K (Hartree): -460.107646
Enthalpy at 298.15 K (Hartree): -460.106702
Free energy at 298.15 K (Hartree): -460.15175
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1782.0590440461
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): -1654.1024288381