Molecule SMILES: CC1(CC=O)OCC1=O
Rotational constants A, B, C (GHz): 3.07586, 1.04385, 0.98923
Dipole moment mu (Debye): 2.1914
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1245.6201
Zero-point vibrational energy (Hartree): 0.131819
Internal energy at 0 K (Hartree): -458.969476
Internal energy at 298.15 K (Hartree): -458.959976
Enthalpy at 298.15 K (Hartree): -458.959032
Free energy at 298.15 K (Hartree): -459.005044
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1689.8334188071
Atomization energy at 298.15 K (kcal/mol): -1698.981245009
Atomization enthalpy at 298.15 K (kcal/mol): -1708.464161017
Atomization free energy at 298.15 K (kcal/mol): -1575.75667517