Molecule SMILES: OCC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.73384, 1.11386, 1.00768
Dipole moment mu (Debye): 2.0379
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1237.2151
Zero-point vibrational energy (Hartree): 0.158001
Internal energy at 0 K (Hartree): -422.95994
Internal energy at 298.15 K (Hartree): -422.951429
Enthalpy at 298.15 K (Hartree): -422.950485
Free energy at 298.15 K (Hartree): -422.993257
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1820.1827258321
Atomization energy at 298.15 K (kcal/mol): -1831.7288914321
Atomization enthalpy at 298.15 K (kcal/mol): -1842.39779945
Atomization free energy at 298.15 K (kcal/mol): -1691.5785213361