Molecule SMILES: CC(CO)C1OC1C=O
Rotational constants A, B, C (GHz): 2.40135, 1.07703, 0.90611
Dipole moment mu (Debye): 3.3121
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1351.1942
Zero-point vibrational energy (Hartree): 0.155902
Internal energy at 0 K (Hartree): -460.139654
Internal energy at 298.15 K (Hartree): -460.129591
Enthalpy at 298.15 K (Hartree): -460.128647
Free energy at 298.15 K (Hartree): -460.17542
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -1796.2790254951
Atomization energy at 298.15 K (kcal/mol): -1806.8506696181
Atomization enthalpy at 298.15 K (kcal/mol): -1817.5195776361
Atomization free energy at 298.15 K (kcal/mol): -1668.955566868