Molecule SMILES: OCC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.12338, 1.22923, 1.15732
Dipole moment mu (Debye): 2.4203
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1163.0344
Zero-point vibrational energy (Hartree): 0.185597
Internal energy at 0 K (Hartree): -424.235549
Internal energy at 298.15 K (Hartree): -424.227571
Enthalpy at 298.15 K (Hartree): -424.226627
Free energy at 298.15 K (Hartree): -424.268205
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1992.7872338991
Atomization energy at 298.15 K (kcal/mol): -2006.444967284
Atomization enthalpy at 298.15 K (kcal/mol): -2018.299867312
Atomization free energy at 298.15 K (kcal/mol): -1850.3972841821