Molecule SMILES: CC1COC11CCC1=O
Rotational constants A, B, C (GHz): 2.47944, 1.4499, 1.21402
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1121.0709
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -423.017285
Internal energy at 298.15 K (Hartree): -423.008468
Enthalpy at 298.15 K (Hartree): -423.007524
Free energy at 298.15 K (Hartree): -423.051602
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1856.1672294371
Atomization energy at 298.15 K (kcal/mol): -1867.521377283
Atomization enthalpy at 298.15 K (kcal/mol): -1878.190285301
Atomization free energy at 298.15 K (kcal/mol): -1728.190533941