Molecule SMILES: COCC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.48613, 1.1059, 0.83238
Dipole moment mu (Debye): 4.6696
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1411.6582
Zero-point vibrational energy (Hartree): 0.157381
Internal energy at 0 K (Hartree): -460.179521
Internal energy at 298.15 K (Hartree): -460.169856
Enthalpy at 298.15 K (Hartree): -460.168911
Free energy at 298.15 K (Hartree): -460.214994
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1821.2959267981
Atomization energy at 298.15 K (kcal/mol): -1832.1173195031
Atomization enthalpy at 298.15 K (kcal/mol): -1842.785600012
Atomization free energy at 298.15 K (kcal/mol): -1693.788608034