Molecule SMILES: CC1CC11OCCC1O
Rotational constants A, B, C (GHz): 2.52264, 1.41323, 1.21199
Dipole moment mu (Debye): 2.3513
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1154.917
Zero-point vibrational energy (Hartree): 0.182139
Internal energy at 0 K (Hartree): -424.217155
Internal energy at 298.15 K (Hartree): -424.208066
Enthalpy at 298.15 K (Hartree): -424.207122
Free energy at 298.15 K (Hartree): -424.251238
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1981.2448333531
Atomization energy at 298.15 K (kcal/mol): -1994.205404239
Atomization enthalpy at 298.15 K (kcal/mol): -2006.0603042671
Atomization free energy at 298.15 K (kcal/mol): -1839.750338979