Molecule SMILES: OCC1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.14469, 0.97118, 0.86264
Dipole moment mu (Debye): 2.2848
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1425.889
Zero-point vibrational energy (Hartree): 0.206888
Internal energy at 0 K (Hartree): -425.44304
Internal energy at 298.15 K (Hartree): -425.433494
Enthalpy at 298.15 K (Hartree): -425.43255
Free energy at 298.15 K (Hartree): -425.477153
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -2122.6470839041
Atomization energy at 298.15 K (kcal/mol): -2137.097988665
Atomization enthalpy at 298.15 K (kcal/mol): -2150.138880703
Atomization free energy at 298.15 K (kcal/mol): -1967.800453028