Molecule SMILES: C1CC(=CCOC1)C=O
Rotational constants A, B, C (GHz): 3.16785, 1.14119, 0.87926
Dipole moment mu (Debye): 2.5454
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1299.316
Zero-point vibrational energy (Hartree): 0.16012
Internal energy at 0 K (Hartree): -423.044521
Internal energy at 298.15 K (Hartree): -423.036187
Enthalpy at 298.15 K (Hartree): -423.035243
Free energy at 298.15 K (Hartree): -423.07801
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1873.258064561
Atomization energy at 298.15 K (kcal/mol): -1884.9152992541
Atomization enthalpy at 298.15 K (kcal/mol): -1895.584207272
Atomization free energy at 298.15 K (kcal/mol): -1744.761791613