Molecule SMILES: O=CC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.07775, 1.2066, 0.98658
Dipole moment mu (Debye): 1.9546
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1201.2784
Zero-point vibrational energy (Hartree): 0.135085
Internal energy at 0 K (Hartree): -458.981263
Internal energy at 298.15 K (Hartree): -458.972586
Enthalpy at 298.15 K (Hartree): -458.971641
Free energy at 298.15 K (Hartree): -459.01616
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1697.2298673901
Atomization energy at 298.15 K (kcal/mol): -1706.894133499
Atomization enthalpy at 298.15 K (kcal/mol): -1716.376421998
Atomization free energy at 298.15 K (kcal/mol): -1582.7320652141