Molecule SMILES: CC(O)C1CCC1
Rotational constants A, B, C (GHz): 4.86109, 1.80325, 1.41326
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 899.7362
Zero-point vibrational energy (Hartree): 0.171308
Internal energy at 0 K (Hartree): -310.910909
Internal energy at 298.15 K (Hartree): -310.90298
Enthalpy at 298.15 K (Hartree): -310.902035
Free energy at 298.15 K (Hartree): -310.942851
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1733.444666798
Atomization energy at 298.15 K (kcal/mol): -1745.355415127
Atomization enthalpy at 298.15 K (kcal/mol): -1756.024950654
Atomization free energy at 298.15 K (kcal/mol): -1609.116936137