Molecule SMILES: OCCC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.43363, 1.02826, 0.91714
Dipole moment mu (Debye): 0.4279
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1339.9749
Zero-point vibrational energy (Hartree): 0.182313
Internal energy at 0 K (Hartree): -424.162461
Internal energy at 298.15 K (Hartree): -424.153491
Enthalpy at 298.15 K (Hartree): -424.152547
Free energy at 298.15 K (Hartree): -424.196291
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1946.9238561071
Atomization energy at 298.15 K (kcal/mol): -1959.959100564
Atomization enthalpy at 298.15 K (kcal/mol): -1971.814000592
Atomization free energy at 298.15 K (kcal/mol): -1805.270601956