Molecule SMILES: CCC1(O)C(C)C1OC
Rotational constants A, B, C (GHz): 2.00289, 1.2409, 1.05098
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1346.0549
Zero-point vibrational energy (Hartree): 0.202271
Internal energy at 0 K (Hartree): -425.40336
Internal energy at 298.15 K (Hartree): -425.392211
Enthalpy at 298.15 K (Hartree): -425.391267
Free energy at 298.15 K (Hartree): -425.439419
Heat capacity at 298.15 K (cal/mol K): 40.435
Atomization energy at 0 K (kcal/mol): -2097.7475267841
Atomization energy at 298.15 K (kcal/mol): -2111.192534618
Atomization enthalpy at 298.15 K (kcal/mol): -2124.2334266561
Atomization free energy at 298.15 K (kcal/mol): -1944.122028422