Molecule SMILES: C1CC(=O)C(=C1)CCO
Rotational constants A, B, C (GHz): 3.25753, 0.96519, 0.79747
Dipole moment mu (Debye): 2.9319
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1443.9983
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -423.066592
Internal energy at 298.15 K (Hartree): -423.057389
Enthalpy at 298.15 K (Hartree): -423.056444
Free energy at 298.15 K (Hartree): -423.101578
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1887.1078157001
Atomization energy at 298.15 K (kcal/mol): -1898.2197450721
Atomization enthalpy at 298.15 K (kcal/mol): -1908.888025581
Atomization free energy at 298.15 K (kcal/mol): -1759.5509237251