Molecule SMILES: CCC(O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.3862, 0.9915, 0.88415
Dipole moment mu (Debye): 3.0441
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1396.4136
Zero-point vibrational energy (Hartree): 0.181063
Internal energy at 0 K (Hartree): -424.185708
Internal energy at 298.15 K (Hartree): -424.176345
Enthalpy at 298.15 K (Hartree): -424.175401
Free energy at 298.15 K (Hartree): -424.22011
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -1961.51155783
Atomization energy at 298.15 K (kcal/mol): -1974.3001912501
Atomization enthalpy at 298.15 K (kcal/mol): -1986.155091278
Atomization free energy at 298.15 K (kcal/mol): -1820.217238827