Molecule SMILES: CC1(C)OC2CCC2O1
Rotational constants A, B, C (GHz): 3.08063, 1.38233, 1.36729
Dipole moment mu (Debye): 0.8264
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1087.853
Zero-point vibrational energy (Hartree): 0.18164
Internal energy at 0 K (Hartree): -424.233194
Internal energy at 298.15 K (Hartree): -424.224487
Enthalpy at 298.15 K (Hartree): -424.223543
Free energy at 298.15 K (Hartree): -424.266461
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1991.3094502041
Atomization energy at 298.15 K (kcal/mol): -2004.509729528
Atomization enthalpy at 298.15 K (kcal/mol): -2016.364629556
Atomization free energy at 298.15 K (kcal/mol): -1849.302908486