Molecule SMILES: CC1(O)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.74343, 2.24359, 1.90328
Dipole moment mu (Debye): 0.6072
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 750.1497
Zero-point vibrational energy (Hartree): 0.129627
Internal energy at 0 K (Hartree): -383.664992
Internal energy at 298.15 K (Hartree): -383.658201
Enthalpy at 298.15 K (Hartree): -383.657257
Free energy at 298.15 K (Hartree): -383.69534
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1539.290872162
Atomization energy at 298.15 K (kcal/mol): -1549.250067501
Atomization enthalpy at 298.15 K (kcal/mol): -1558.140615013
Atomization free energy at 298.15 K (kcal/mol): -1431.321673622