Molecule SMILES: OC(C1CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.08872, 1.46029, 0.97625
Dipole moment mu (Debye): 1.3413
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1207.7287
Zero-point vibrational energy (Hartree): 0.1331
Internal energy at 0 K (Hartree): -458.958999
Internal energy at 298.15 K (Hartree): -458.949671
Enthalpy at 298.15 K (Hartree): -458.948727
Free energy at 298.15 K (Hartree): -458.993874
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1683.2590070141
Atomization energy at 298.15 K (kcal/mol): -1692.5147647641
Atomization enthalpy at 298.15 K (kcal/mol): -1701.9976807721
Atomization free energy at 298.15 K (kcal/mol): -1568.7473996401