Molecule SMILES: CC1(OC=O)C2COC12
Rotational constants A, B, C (GHz): 4.14551, 1.01168, 0.95189
Dipole moment mu (Debye): 3.3229
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1243.4913
Zero-point vibrational energy (Hartree): 0.133811
Internal energy at 0 K (Hartree): -458.930411
Internal energy at 298.15 K (Hartree): -458.921957
Enthalpy at 298.15 K (Hartree): -458.921013
Free energy at 298.15 K (Hartree): -458.963669
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1665.3197797221
Atomization energy at 298.15 K (kcal/mol): -1675.123980338
Atomization enthalpy at 298.15 K (kcal/mol): -1684.606896346
Atomization free energy at 298.15 K (kcal/mol): -1549.793490295