Molecule SMILES: OCC1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.74943, 1.01809, 0.90803
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1328.4994
Zero-point vibrational energy (Hartree): 0.182895
Internal energy at 0 K (Hartree): -424.219121
Internal energy at 298.15 K (Hartree): -424.210143
Enthalpy at 298.15 K (Hartree): -424.209199
Free energy at 298.15 K (Hartree): -424.252498
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1982.478516047
Atomization energy at 298.15 K (kcal/mol): -1995.5087404321
Atomization enthalpy at 298.15 K (kcal/mol): -2007.36364046
Atomization free energy at 298.15 K (kcal/mol): -1840.541000319