Molecule SMILES: OCC1CC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.84823, 1.10878, 0.98103
Dipole moment mu (Debye): 2.9183
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1310.4362
Zero-point vibrational energy (Hartree): 0.181513
Internal energy at 0 K (Hartree): -424.189972
Internal energy at 298.15 K (Hartree): -424.180426
Enthalpy at 298.15 K (Hartree): -424.179482
Free energy at 298.15 K (Hartree): -424.224504
Heat capacity at 298.15 K (cal/mol K): 36.362
Atomization energy at 0 K (kcal/mol): -1964.1872562061
Atomization energy at 298.15 K (kcal/mol): -1976.861055479
Atomization enthalpy at 298.15 K (kcal/mol): -1988.715955507
Atomization free energy at 298.15 K (kcal/mol): -1822.9745133731