Molecule SMILES: CC(=O)C(=O)C1COC1
Rotational constants A, B, C (GHz): 3.40239, 1.0866, 0.90042
Dipole moment mu (Debye): 1.8312
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1289.2663
Zero-point vibrational energy (Hartree): 0.133265
Internal energy at 0 K (Hartree): -458.966945
Internal energy at 298.15 K (Hartree): -458.957529
Enthalpy at 298.15 K (Hartree): -458.956585
Free energy at 298.15 K (Hartree): -459.003011
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1688.2451935281
Atomization energy at 298.15 K (kcal/mol): -1697.445730486
Atomization enthalpy at 298.15 K (kcal/mol): -1706.928646494
Atomization free energy at 298.15 K (kcal/mol): -1574.4809493731