Molecule SMILES: OCC(O)CC1CC1
Rotational constants A, B, C (GHz): 5.73434, 0.94627, 0.85989
Dipole moment mu (Debye): 2.8009
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1349.3701
Zero-point vibrational energy (Hartree): 0.176348
Internal energy at 0 K (Hartree): -386.121721
Internal energy at 298.15 K (Hartree): -386.112614
Enthalpy at 298.15 K (Hartree): -386.11167
Free energy at 298.15 K (Hartree): -386.155696
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1825.207190395
Atomization energy at 298.15 K (kcal/mol): -1837.267285866
Atomization enthalpy at 298.15 K (kcal/mol): -1848.529817398
Atomization free energy at 298.15 K (kcal/mol): -1692.772043454