Molecule SMILES: OCCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.65635, 0.91515, 0.88966
Dipole moment mu (Debye): 1.6571
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1396.9842
Zero-point vibrational energy (Hartree): 0.183861
Internal energy at 0 K (Hartree): -424.198544
Internal energy at 298.15 K (Hartree): -424.190015
Enthalpy at 298.15 K (Hartree): -424.189071
Free energy at 298.15 K (Hartree): -424.232373
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1969.5662633541
Atomization energy at 298.15 K (kcal/mol): -1982.8782392801
Atomization enthalpy at 298.15 K (kcal/mol): -1994.733139308
Atomization free energy at 298.15 K (kcal/mol): -1827.912381694