Molecule SMILES: CC12CCC3OC1CC23
Rotational constants A, B, C (GHz): 2.46816, 2.141, 1.54413
Dipole moment mu (Debye): 1.5625
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 954.8693
Zero-point vibrational energy (Hartree): 0.185474
Internal energy at 0 K (Hartree): -387.088899
Internal energy at 298.15 K (Hartree): -387.081787
Enthalpy at 298.15 K (Hartree): -387.080842
Free energy at 298.15 K (Hartree): -387.11981
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -2037.4388918121
Atomization energy at 298.15 K (kcal/mol): -2051.6406755001
Atomization enthalpy at 298.15 K (kcal/mol): -2063.494948019
Atomization free energy at 298.15 K (kcal/mol): -1894.209962562