Molecule SMILES: C1C(=O)CC1(CC=O)O
Rotational constants A, B, C (GHz): 2.77861, 1.12282, 0.94861
Dipole moment mu (Debye): 3.2638
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1242.6605
Zero-point vibrational energy (Hartree): 0.13184
Internal energy at 0 K (Hartree): -458.973486
Internal energy at 298.15 K (Hartree): -458.964229
Enthalpy at 298.15 K (Hartree): -458.963284
Free energy at 298.15 K (Hartree): -459.00855
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -1692.3497298971
Atomization energy at 298.15 K (kcal/mol): -1701.650040786
Atomization enthalpy at 298.15 K (kcal/mol): -1711.132329285
Atomization free energy at 298.15 K (kcal/mol): -1577.9567217241