Molecule SMILES: COCC1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.97949, 0.84467, 0.79307
Dipole moment mu (Debye): 1.6313
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1536.8029
Zero-point vibrational energy (Hartree): 0.155123
Internal energy at 0 K (Hartree): -460.142237
Internal energy at 298.15 K (Hartree): -460.131929
Enthalpy at 298.15 K (Hartree): -460.130985
Free energy at 298.15 K (Hartree): -460.17898
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1797.8998812421
Atomization energy at 298.15 K (kcal/mol): -1808.3177856601
Atomization enthalpy at 298.15 K (kcal/mol): -1818.9866936781
Atomization free energy at 298.15 K (kcal/mol): -1671.1894989081