Molecule SMILES: OC12CC1OC1CC1C2
Rotational constants A, B, C (GHz): 3.0011, 1.5368, 1.27549
Dipole moment mu (Debye): 2.1212
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1036.5091
Zero-point vibrational energy (Hartree): 0.159842
Internal energy at 0 K (Hartree): -422.985274
Internal energy at 298.15 K (Hartree): -422.977453
Enthalpy at 298.15 K (Hartree): -422.976509
Free energy at 298.15 K (Hartree): -423.017304
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1836.0800388381
Atomization energy at 298.15 K (kcal/mol): -1848.0591856481
Atomization enthalpy at 298.15 K (kcal/mol): -1858.728093666
Atomization free energy at 298.15 K (kcal/mol): -1706.668230259