Molecule SMILES: OC1C2CC1OCCO2
Rotational constants A, B, C (GHz): 2.66034, 1.61638, 1.31869
Dipole moment mu (Debye): 1.1676
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1020.914
Zero-point vibrational energy (Hartree): 0.160678
Internal energy at 0 K (Hartree): -460.126147
Internal energy at 298.15 K (Hartree): -460.118508
Enthalpy at 298.15 K (Hartree): -460.117564
Free energy at 298.15 K (Hartree): -460.157718
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1787.8032614321
Atomization energy at 298.15 K (kcal/mol): -1799.895987371
Atomization enthalpy at 298.15 K (kcal/mol): -1810.564895389
Atomization free energy at 298.15 K (kcal/mol): -1657.84740255