Molecule SMILES: OCC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.31174, 1.18732, 1.08389
Dipole moment mu (Debye): 2.7641
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1192.5224
Zero-point vibrational energy (Hartree): 0.184652
Internal energy at 0 K (Hartree): -424.211002
Internal energy at 298.15 K (Hartree): -424.202775
Enthalpy at 298.15 K (Hartree): -424.201831
Free energy at 298.15 K (Hartree): -424.24397
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1977.3837704761
Atomization energy at 298.15 K (kcal/mol): -1990.88525412
Atomization enthalpy at 298.15 K (kcal/mol): -2002.740154148
Atomization free energy at 298.15 K (kcal/mol): -1835.1896035671