Molecule SMILES: OCC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.24687, 0.76714, 0.73831
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1571.6716
Zero-point vibrational energy (Hartree): 0.182081
Internal energy at 0 K (Hartree): -424.184162
Internal energy at 298.15 K (Hartree): -424.174903
Enthalpy at 298.15 K (Hartree): -424.173959
Free energy at 298.15 K (Hartree): -424.218824
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1960.5414289161
Atomization energy at 298.15 K (kcal/mol): -1973.395323272
Atomization enthalpy at 298.15 K (kcal/mol): -1985.2502233
Atomization free energy at 298.15 K (kcal/mol): -1819.410262253