Molecule SMILES: CCC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.92305, 1.14215, 0.91865
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1291.9135
Zero-point vibrational energy (Hartree): 0.132507
Internal energy at 0 K (Hartree): -458.973982
Internal energy at 298.15 K (Hartree): -458.96464
Enthalpy at 298.15 K (Hartree): -458.963696
Free energy at 298.15 K (Hartree): -459.009477
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1692.6609743611
Atomization energy at 298.15 K (kcal/mol): -1701.907946985
Atomization enthalpy at 298.15 K (kcal/mol): -1711.3908629931
Atomization free energy at 298.15 K (kcal/mol): -1578.538422567