Molecule SMILES: CC1(O)CC1OCC=O
Rotational constants A, B, C (GHz): 3.69055, 0.75292, 0.7201
Dipole moment mu (Debye): 3.2837
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1601.1674
Zero-point vibrational energy (Hartree): 0.154294
Internal energy at 0 K (Hartree): -460.138442
Internal energy at 298.15 K (Hartree): -460.128142
Enthalpy at 298.15 K (Hartree): -460.127198
Free energy at 298.15 K (Hartree): -460.174994
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -1795.5184845871
Atomization energy at 298.15 K (kcal/mol): -1805.941409077
Atomization enthalpy at 298.15 K (kcal/mol): -1816.610317095
Atomization free energy at 298.15 K (kcal/mol): -1668.688248034