Molecule SMILES: CC1(O)CC2OC2C1O
Rotational constants A, B, C (GHz): 2.28546, 1.72896, 1.35888
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1019.0754
Zero-point vibrational energy (Hartree): 0.158291
Internal energy at 0 K (Hartree): -460.150332
Internal energy at 298.15 K (Hartree): -460.141754
Enthalpy at 298.15 K (Hartree): -460.140809
Free energy at 298.15 K (Hartree): -460.182794
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1802.9795665971
Atomization energy at 298.15 K (kcal/mol): -1814.483061585
Atomization enthalpy at 298.15 K (kcal/mol): -1825.151342094
Atomization free energy at 298.15 K (kcal/mol): -1673.582818234