Molecule SMILES: OCC(O)CC1CCC1
Rotational constants A, B, C (GHz): 4.62829, 0.70743, 0.64162
Dipole moment mu (Debye): 2.3315
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1776.5712
Zero-point vibrational energy (Hartree): 0.20549
Internal energy at 0 K (Hartree): -425.41173
Internal energy at 298.15 K (Hartree): -425.401774
Enthalpy at 298.15 K (Hartree): -425.40083
Free energy at 298.15 K (Hartree): -425.447167
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -2102.999777114
Atomization energy at 298.15 K (kcal/mol): -2117.193403185
Atomization enthalpy at 298.15 K (kcal/mol): -2130.234295223
Atomization free energy at 298.15 K (kcal/mol): -1948.983968154