Molecule SMILES: CC1(O)CC1OCCO
Rotational constants A, B, C (GHz): 3.13386, 0.87638, 0.82732
Dipole moment mu (Debye): 1.6487
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1489.6636
Zero-point vibrational energy (Hartree): 0.179528
Internal energy at 0 K (Hartree): -461.330384
Internal energy at 298.15 K (Hartree): -461.320041
Enthalpy at 298.15 K (Hartree): -461.319097
Free energy at 298.15 K (Hartree): -461.366071
Heat capacity at 298.15 K (cal/mol K): 38.072
Atomization energy at 0 K (kcal/mol): -1915.6211971511
Atomization energy at 298.15 K (kcal/mol): -1927.7942442421
Atomization enthalpy at 298.15 K (kcal/mol): -1939.6491442701
Atomization free energy at 298.15 K (kcal/mol): -1774.877203541