Molecule SMILES: CC1(CO)OC2CC2O1
Rotational constants A, B, C (GHz): 3.09719, 1.34606, 1.23627
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1091.6539
Zero-point vibrational energy (Hartree): 0.157967
Internal energy at 0 K (Hartree): -460.142592
Internal energy at 298.15 K (Hartree): -460.134072
Enthalpy at 298.15 K (Hartree): -460.133128
Free energy at 298.15 K (Hartree): -460.17548
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1798.1226469371
Atomization energy at 298.15 K (kcal/mol): -1809.662537447
Atomization enthalpy at 298.15 K (kcal/mol): -1820.331445465
Atomization free energy at 298.15 K (kcal/mol): -1668.993217408