Molecule SMILES: CCC1COC1
Rotational constants A, B, C (GHz): 8.33933, 2.2348, 1.94718
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 675.7455
Zero-point vibrational energy (Hartree): 0.143134
Internal energy at 0 K (Hartree): -271.614305
Internal energy at 298.15 K (Hartree): -271.607578
Enthalpy at 298.15 K (Hartree): -271.606634
Free energy at 298.15 K (Hartree): -271.645328
Heat capacity at 298.15 K (cal/mol K): 23.307
Atomization energy at 0 K (kcal/mol): -1451.513658224
Atomization energy at 298.15 K (kcal/mol): -1461.51238663
Atomization enthalpy at 298.15 K (kcal/mol): -1470.40418916
Atomization free energy at 298.15 K (kcal/mol): -1349.107326969