Molecule SMILES: CC(C)OC1CCC1O
Rotational constants A, B, C (GHz): 2.96759, 1.01926, 0.85787
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1460.9602
Zero-point vibrational energy (Hartree): 0.203729
Internal energy at 0 K (Hartree): -425.415377
Internal energy at 298.15 K (Hartree): -425.405087
Enthalpy at 298.15 K (Hartree): -425.404143
Free energy at 298.15 K (Hartree): -425.451508
Heat capacity at 298.15 K (cal/mol K): 38.133
Atomization energy at 0 K (kcal/mol): -2105.288302437
Atomization energy at 298.15 K (kcal/mol): -2119.272340502
Atomization enthalpy at 298.15 K (kcal/mol): -2132.31323254
Atomization free energy at 298.15 K (kcal/mol): -1951.707984723