Molecule SMILES: CCC12OCC1C2C=O
Rotational constants A, B, C (GHz): 2.14901, 1.38795, 1.03277
Dipole moment mu (Debye): 3.5391
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1230.3834
Zero-point vibrational energy (Hartree): 0.157538
Internal energy at 0 K (Hartree): -422.997079
Internal energy at 298.15 K (Hartree): -422.988072
Enthalpy at 298.15 K (Hartree): -422.987128
Free energy at 298.15 K (Hartree): -423.031271
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1843.4877825831
Atomization energy at 298.15 K (kcal/mol): -1854.722703719
Atomization enthalpy at 298.15 K (kcal/mol): -1865.391611737
Atomization free energy at 298.15 K (kcal/mol): -1715.432648462