Molecule SMILES: CC1(CO)OCC1C=O
Rotational constants A, B, C (GHz): 2.88047, 1.0944, 0.9837
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1260.6787
Zero-point vibrational energy (Hartree): 0.156803
Internal energy at 0 K (Hartree): -460.149539
Internal energy at 298.15 K (Hartree): -460.139972
Enthalpy at 298.15 K (Hartree): -460.139027
Free energy at 298.15 K (Hartree): -460.184659
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1802.4819519601
Atomization energy at 298.15 K (kcal/mol): -1813.364840547
Atomization enthalpy at 298.15 K (kcal/mol): -1824.033121056
Atomization free energy at 298.15 K (kcal/mol): -1674.7531225191