Molecule SMILES: COC1C(O)CCC1=O
Rotational constants A, B, C (GHz): 1.9966, 1.72056, 1.05844
Dipole moment mu (Debye): 0.5021
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1161.753
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -460.178582
Internal energy at 298.15 K (Hartree): -460.169481
Enthalpy at 298.15 K (Hartree): -460.168537
Free energy at 298.15 K (Hartree): -460.212615
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1820.7066958471
Atomization energy at 298.15 K (kcal/mol): -1831.8820036281
Atomization enthalpy at 298.15 K (kcal/mol): -1842.5509116461
Atomization free energy at 298.15 K (kcal/mol): -1692.2957641231