Molecule SMILES: CC(OC=O)C1CCO1
Rotational constants A, B, C (GHz): 2.50495, 1.1558, 0.92004
Dipole moment mu (Debye): 3.7837
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1313.0316
Zero-point vibrational energy (Hartree): 0.157517
Internal energy at 0 K (Hartree): -460.167734
Internal energy at 298.15 K (Hartree): -460.158284
Enthalpy at 298.15 K (Hartree): -460.157339
Free energy at 298.15 K (Hartree): -460.203398
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1813.8994782151
Atomization energy at 298.15 K (kcal/mol): -1824.855785355
Atomization enthalpy at 298.15 K (kcal/mol): -1835.524065864
Atomization free energy at 298.15 K (kcal/mol): -1686.51201367